Daily Papers

Existing Large Language Model (LLM) routing methods score LLMs independently to select top-k models. However, this ignores model correlations and enforces a rigid computational budget. Consequently, routers often select redundant models that share failure modes, limiting the overall probability of success. To address this, we propose FlexRouter, a routing framework that explicitly models model complementarity. FlexRouter optimizes for answer coverage, maximizing the probability that at least one selected model yields a correct response. This objective aligns with practical inference pipelines where multiple candidate outputs are generated and a downstream verifier or user selects the final one. We formulate routing as a coverage-oriented subset selection problem and model the routing policy using Determinantal Point Processes (DPPs), which naturally capture both model competence and redundancy. To directly optimize coverage without requiring a ground-truth target subset, we introduce a training objective based on marginalizing over failure sets. During inference, we employ a greedy strategy based on marginal log-determinant gains, enabling the router to adaptively determine subset sizes without a predefined budget. Extensive experiments on the large-scale RouterEval benchmark demonstrate that our proposed FlexRouter achieves higher coverage with lower redundancy across both in-domain and out-of-domain tasks than strong baselines while maintaining flexible inference cost.

Large language model (LLM) routing assigns each query to the most suitable model from an ensemble. We introduce LLMRouterBench, a large-scale benchmark and unified framework for LLM routing. It comprises over 400K instances from 21 datasets and 33 models. Moreover, it provides comprehensive metrics for both performance-oriented routing and performance-cost trade-off routing, and integrates 10 representative routing baselines. Using LLMRouterBench, we systematically re-evaluate the field. While confirming strong model complementarity-the central premise of LLM routing-we find that many routing methods exhibit similar performance under unified evaluation, and several recent approaches, including commercial routers, fail to reliably outperform a simple baseline. Meanwhile, a substantial gap remains to the Oracle, driven primarily by persistent model-recall failures. We further show that backbone embedding models have limited impact, that larger ensembles exhibit diminishing returns compared to careful model curation, and that the benchmark also enables latency-aware analysis. All code and data are available at https://github.com/ynulihao/LLMRouterBench.

Recent advances in large-scale language models (LLMs) have made multi-agent architectures attractive for challenging reasoning tasks. However, many existing systems rely on stochastic routing or ad-hoc heuristics, making their behavior difficult to reproduce and their decision process hard to interpret. We propose ORCH, a deterministic coordination framework for discrete-choice reasoning that orchestrates heterogeneous LLMs. ORCH follows a ``many analyses, one decision'' paradigm: multiple base models independently produce structured analyses, and a dedicated merge agent outputs the final choice. The framework uses fixed rules for task decomposition and answer aggregation, keeping the pipeline predictable, reproducible, and training-free. Determinism here refers to fixed routing and aggregation rules under a fixed evaluation protocol, rather than strict bit-level reproducibility across deployments. To exploit model complementarity, we optionally introduce an EMA-guided router that updates agent selection using historical accuracy, latency, or cost; since it relies on answer-based feedback, it is mainly intended for benchmarking, controlled evaluation, or delayed-feedback settings. Experiments on MMLU, MMLU-Pro, and GSM8K show that ORCH consistently outperforms single-model baselines and a majority-vote ensemble. On MMLU-Pro, ORCH improves accuracy by over 10 points compared to the strongest baseline, and on GSM8K it yields gains exceeding 50 points; McNemar tests confirm statistical significance. The EMA router provides an additional 0.7--2.0 point accuracy boost, and ablations show that both multi-agent collaboration and routing contribute substantially. Overall, ORCH offers a practical path toward controllable, interpretable, and deployment-ready LLM-based agent systems for discrete-choice reasoning.

While foundation models update slowly due to resource-intensive training requirements, domain-specific models evolve between updates. Model merging aims to combine multiple expert models into a single, more capable model, thereby reducing storage and serving costs while supporting decentralized model development. Despite its potential, previous studies have primarily focused on merging visual classification models or Large Language Models (LLMs) for code and math tasks. Multimodal Large Language Models (MLLMs), which extend the capabilities of LLMs through large-scale multimodal training, have gained traction. However, there lacks a benchmark for model merging research that clearly divides the tasks for MLLM training and evaluation. In this paper, (i) we introduce the model merging benchmark for MLLMs, which includes multiple tasks such as VQA, Geometry, Chart, OCR, and Grounding, providing both LoRA and full fine-tuning models. Moreover, we explore how model merging can combine different modalities (e.g., vision-language, audio-language, and video-language models), moving toward the Omni-language model. (ii) We implement 10 model merging algorithms on the benchmark. Furthermore, we propose a novel method that removes noise from task vectors and robustly optimizes the merged vector based on a loss defined over task vector interactions, achieving an average performance gain of 2.48%. (iii) We find that model merging offers a promising way for building improved MLLMs without requiring data training. Our results also demonstrate that the complementarity among multiple modalities outperforms individual modalities.

Reinforcement Learning with Verifiable Rewards (RLVR) methods such as GRPO rely on successful self-generated trajectories, but finite rollout budgets can produce all-fail groups with no reward-based policy-gradient signal. While additional rollouts improve the chance of success at higher cost, successful trajectories missing from one model's rollouts may already have been discovered by another. Indeed, we observe that heterogeneous models often succeed on complementary prompts, creating opportunities for mutual learning without a designated stronger teacher. To exploit this complementarity, we propose GRAFT (Gated Replacement of Answer-Failed groups with peer Trajectories), an off-policy-aware framework that replaces all-fail groups with informative peer groups. GRAFT transfers both successful and unsuccessful peer responses with peer-computed advantages, while controlling cross-model mismatch through sequence-level compatibility weighting and token-level importance ratio clipping. Across three heterogeneous model pairs and five mathematical reasoning benchmarks, GRAFT consistently improves both models over GRPO with the same per-model rollout budget, gaining 2.1 points on average and up to 4.5 points in model-level average performance. Stored peer trajectories preserve most of the gains, improving over GRPO by 1.8 points on average without simultaneous co-training.

Pre-training (PT) and back-translation (BT) are two simple and powerful methods to utilize monolingual data for improving the model performance of neural machine translation (NMT). This paper takes the first step to investigate the complementarity between PT and BT. We introduce two probing tasks for PT and BT respectively and find that PT mainly contributes to the encoder module while BT brings more benefits to the decoder. Experimental results show that PT and BT are nicely complementary to each other, establishing state-of-the-art performances on the WMT16 English-Romanian and English-Russian benchmarks. Through extensive analyses on sentence originality and word frequency, we also demonstrate that combining Tagged BT with PT is more helpful to their complementarity, leading to better translation quality. Source code is freely available at https://github.com/SunbowLiu/PTvsBT.

Pre-Training (PT) of text representations has been successfully applied to low-resource Neural Machine Translation (NMT). However, it usually fails to achieve notable gains (sometimes, even worse) on resource-rich NMT on par with its Random-Initialization (RI) counterpart. We take the first step to investigate the complementarity between PT and RI in resource-rich scenarios via two probing analyses, and find that: 1) PT improves NOT the accuracy, but the generalization by achieving flatter loss landscapes than that of RI; 2) PT improves NOT the confidence of lexical choice, but the negative diversity by assigning smoother lexical probability distributions than that of RI. Based on these insights, we propose to combine their complementarities with a model fusion algorithm that utilizes optimal transport to align neurons between PT and RI. Experiments on two resource-rich translation benchmarks, WMT'17 English-Chinese (20M) and WMT'19 English-German (36M), show that PT and RI could be nicely complementary to each other, achieving substantial improvements considering both translation accuracy, generalization, and negative diversity. Probing tools and code are released at: https://github.com/zanchangtong/PTvsRI.

Unsupervised domain adaptation (UDA) for person re-identification is challenging because of the huge gap between the source and target domain. A typical self-training method is to use pseudo-labels generated by clustering algorithms to iteratively optimize the model on the target domain. However, a drawback to this is that noisy pseudo-labels generally cause trouble in learning. To address this problem, a mutual learning method by dual networks has been developed to produce reliable soft labels. However, as the two neural networks gradually converge, their complementarity is weakened and they likely become biased towards the same kind of noise. This paper proposes a novel light-weight module, the Attentive WaveBlock (AWB), which can be integrated into the dual networks of mutual learning to enhance the complementarity and further depress noise in the pseudo-labels. Specifically, we first introduce a parameter-free module, the WaveBlock, which creates a difference between features learned by two networks by waving blocks of feature maps differently. Then, an attention mechanism is leveraged to enlarge the difference created and discover more complementary features. Furthermore, two kinds of combination strategies, i.e. pre-attention and post-attention, are explored. Experiments demonstrate that the proposed method achieves state-of-the-art performance with significant improvements on multiple UDA person re-identification tasks. We also prove the generality of the proposed method by applying it to vehicle re-identification and image classification tasks. Our codes and models are available at https://github.com/WangWenhao0716/Attentive-WaveBlock.

World models and multimodal large language models (MLLMs) provide complementary capabilities for predicting future outcomes from static visual observations. World models can generate concrete visual rollouts of possible futures, while MLLMs can reason abstractly over questions, goals, and rules. However, generated rollouts are stochastic and may be visually plausible but task-incorrect, making it necessary to determine when visual simulation is useful, whether a rollout is credible, and how it should influence the final answer. We formulate this problem as controlled concrete reasoning, where a model learns to invoke, verify, and integrate visual future simulation alongside abstract reasoning. To study this setting, we construct two human-verified benchmarks, VRQABench for controllable spatial lookahead and OpenWorldQA for open-domain physical prediction, and propose Privileged-Future On-Policy Self-Distillation (PF-OPSD). During training, PF-OPSD uses ground-truth future videos and answers only as teacher-side privileged context to evaluate on-policy concrete-reasoning trajectories, while the deployable student never observes true futures at test time. Experimental results show that PF-OPSD outperforms baseline by 10.6% and 10.9% on VRQABench and OpenWorldQA, respectively, while increasing robustness to noisy or conflicting rollouts. Our code and dataset are available at https://github.com/yczhou001/PF-OPSD.

There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular structures with spectral information, is the core step in understanding the experimental results and to close the loop. However, current approaches usually divide the task into either database-dependent retrieval and database-independent generation and neglect the inherent complementarity between them. In this study, we proposed Vib2Mol, a general deep learning model designed to flexibly handle diverse spectrum-to-structure tasks according to the available prior knowledge by bridging the retrieval and generation. It achieves state-of-the-art performance, even for the most demanding Raman spectra, over previous models in predicting reaction products and sequencing peptides as well as analyzing experimental spectra and integrating multi-modal spectral data. Vib2Mol enables vibrational spectroscopy a real-time guide for autonomous scientific discovery workflows.

The intelligent interpretation of buildings plays a significant role in urban planning and management, macroeconomic analysis, population dynamics, etc. Remote sensing image building interpretation primarily encompasses building extraction and change detection. However, current methodologies often treat these two tasks as separate entities, thereby failing to leverage shared knowledge. Moreover, the complexity and diversity of remote sensing image scenes pose additional challenges, as most algorithms are designed to model individual small datasets, thus lacking cross-scene generalization. In this paper, we propose a comprehensive remote sensing image building understanding model, termed RSBuilding, developed from the perspective of the foundation model. RSBuilding is designed to enhance cross-scene generalization and task universality. Specifically, we extract image features based on the prior knowledge of the foundation model and devise a multi-level feature sampler to augment scale information. To unify task representation and integrate image spatiotemporal clues, we introduce a cross-attention decoder with task prompts. Addressing the current shortage of datasets that incorporate annotations for both tasks, we have developed a federated training strategy to facilitate smooth model convergence even when supervision for some tasks is missing, thereby bolstering the complementarity of different tasks. Our model was trained on a dataset comprising up to 245,000 images and validated on multiple building extraction and change detection datasets. The experimental results substantiate that RSBuilding can concurrently handle two structurally distinct tasks and exhibits robust zero-shot generalization capabilities.

Frontier scientific reasoning remains a major challenge for large language models (LLMs), where even the strongest commercial systems fall short of expert-level performance. A closer look at model behavior reveals substantial complementarity that single-model evaluation hides: different frontier models excel on different question types, and no single model captures the full picture. We present SciOrch, a framework that trains a lightweight 8B model to orchestrate frontier LLMs for scientific reasoning. The orchestrator decomposes each question, delegates sub-problems to selected commercial models through API calls, and synthesizes a final answer. Training such an orchestrator is fundamentally harder than conventional agentic RL: each action triggers an API call that is expensive in both dollar cost and latency, making standard online rollouts infeasible. We address this with MCTS-based approach, producing diverse orchestration trajectories, extracting per-node single-turn samples, and optimizing the orchestrator with GRPO-style training. On a 240-question test set spanning SGI-Reasoning and Scientists' First Exam, SciOrch reaches 56.66% average accuracy, outperforming the strongest single commercial model by 3.74% and the strongest multi-agent baseline by 3.33%. It also attains the best accuracy on both SGI and SFE with less than half the API cost of typical multi-agent methods.

Drug mechanism-of-action (MoA) modeling commonly relies on perturbational transcriptomes, but matched microRNA (miRNA) measurements are often unavailable. Inferred regulatory features offer a scalable way to reuse these data. Here, we present MIRCID, a framework comparing gene expression with inferred transcription factor (TF) activity and miRNA expression across pathway classification and similarity-based MoA retrieval. HubmiRNet infers 414 pan-cancer hub miRNAs (HubmiRs) from 977 L1000 landmark genes, achieving a Pearson correlation coefficient of 87.72%; its 1,298-output variant also outperformed SiCmiR on the full-miRNA task (71.21% versus 67.30%). In the evaluated comparisons, miRNA augmentation provided more consistent gains than TF activity. Generic embedding controls showed model-dependent utility, while complementarity analyses identified a distinct, partially linearly recoverable representation that retained gene-derived structure. Illustrative rescue cases linked improved classification to biologically plausible miRNA patterns in samples with weak transcriptional signatures. These findings support inferred HubmiRs as a biologically informed recoding of transcriptomic data for perturbational drug modeling, while leaving recovery of measured perturbational miRNA responses to further validation.

Product retrieval is of great importance in the ecommerce domain. This paper introduces our 1st-place solution in eBay eProduct Visual Search Challenge (FGVC9), which is featured for an ensemble of about 20 models from vision models and vision-language models. While model ensemble is common, we show that combining the vision models and vision-language models brings particular benefits from their complementarity and is a key factor to our superiority. Specifically, for the vision models, we use a two-stage training pipeline which first learns from the coarse labels provided in the training set and then conducts fine-grained self-supervised training, yielding a coarse-to-fine metric learning manner. For the vision-language models, we use the textual description of the training image as the supervision signals for fine-tuning the image-encoder (feature extractor). With these designs, our solution achieves 0.7623 MAR@10, ranking the first place among all the competitors. The code is available at: https://github.com/WangWenhao0716/V2L{V^2L}.

Multimodal clinical models are usually judged on accuracy with every modality present, but deployment removes modalities; an echocardiogram is often unavailable where an ECG is routine. Two questions then matter beyond the size of the accuracy loss: which modality was responsible, and whether the model fails loudly or silently once that modality is dropped. The distinction is per-example and modality-level, and is separate from post-hoc feature attribution (e.g. SHAP). Models are replaced often; the evaluation that answers these questions is reused. We present a model-agnostic modality-failure framework: given N modality embeddings, any mask-aware probe, and labels, it returns a per-example failure taxonomy, a per-modality complementarity matrix that attributes error to modalities, and a loud-vs-silent dropout profile separating monitorable failures from those that pass unflagged far from the decision boundary, using only deployment-observable signals. We release it as a small, unit-tested harness and validate it against planted ground truth. Across seeds it recovers that planted modality dominance and complementary subset, reports per-modality loud-vs-silent rates, and scales to a three-modality complementarity matrix; because the planted structure is known by construction, this validates recovery of per-example attribution rather than clinical performance. We then instantiate the framework on frozen EchoJEPA and HuBERT-ECG embeddings for LVEF and the EF <= 40% HFrEF gate over a paired MIMIC-IV cohort, where on the held-out test split (n = 245) dropping echo nearly doubles error. The narrow echo-to-ECG overlap that bounds cohort size is itself a deployment finding for cardiac foundation models. All of our work can be found at https://github.com/criticaldata/PRIMED-AI.

Large-scale sequence modeling has sparked rapid advances that now extend into biology and genomics. However, modeling genomic sequences introduces challenges such as the need to model long-range token interactions, the effects of upstream and downstream regions of the genome, and the reverse complementarity (RC) of DNA. Here, we propose an architecture motivated by these challenges that builds off the long-range Mamba block, and extends it to a BiMamba component that supports bi-directionality, and to a MambaDNA block that additionally supports RC equivariance. We use MambaDNA as the basis of Caduceus, the first family of RC equivariant bi-directional long-range DNA language models, and we introduce pre-training and fine-tuning strategies that yield Caduceus DNA foundation models. Caduceus outperforms previous long-range models on downstream benchmarks; on a challenging long-range variant effect prediction task, Caduceus exceeds the performance of 10x larger models that do not leverage bi-directionality or equivariance.

In recent years, the development of robust multi-source models has emerged in the Earth Observation (EO) field. These are models that leverage data from diverse sources to improve predictive accuracy when there is missing data. Despite these advancements, the factors influencing the varying effectiveness of such models remain poorly understood. In this study, we evaluate the predictive performance of six state-of-the-art multi-source models in predicting scenarios where either a single data source is missing or only a single source is available. Our analysis reveals that the efficacy of these models is intricately tied to the nature of the task, the complementarity among data sources, and the model design. Surprisingly, we observe instances where the removal of certain data sources leads to improved predictive performance, challenging the assumption that incorporating all available data is always beneficial. These findings prompt critical reflections on model complexity and the necessity of all collected data sources, potentially shaping the way for more streamlined approaches in EO applications.

Audio-Visual Question Answering (AVQA) requires models to effectively utilize both visual and auditory modalities to answer complex and diverse questions about audio-visual scenes. However, existing methods lack sufficient flexibility and dynamic adaptability in temporal sampling and modality preference awareness, making it difficult to focus on key information based on the question. This limits their reasoning capability in complex scenarios. To address these challenges, we propose a novel framework named AV-Master. It enhances the model's ability to extract key information from complex audio-visual scenes with substantial redundant content by dynamically modeling both temporal and modality dimensions. In the temporal dimension, we introduce a dynamic adaptive focus sampling mechanism that progressively focuses on audio-visual segments most relevant to the question, effectively mitigating redundancy and segment fragmentation in traditional sampling methods. In the modality dimension, we propose a preference-aware strategy that models each modality's contribution independently, enabling selective activation of critical features. Furthermore, we introduce a dual-path contrastive loss to reinforce consistency and complementarity across temporal and modality dimensions, guiding the model to learn question-specific cross-modal collaborative representations. Experiments on four large-scale benchmarks show that AV-Master significantly outperforms existing methods, especially in complex reasoning tasks.

Small-scale Vision-Language Models (SVLMs) are exceptionally well-suited for proprietary tasks. Equipping them with thinking capabilities is a critical step to enhance their performance and reliability in these specific domains. However, existing training paradigms, including Supervised Fine-Tuning (SFT) and Reinforcement Learning with Verifiable Reward (RLVR), impose substantial demands on the base VLM, exceeding the capacity of SVLMs. Consequently, directly applying these paradigms to SVLMs fails to instill the desired thinking abilities. A natural solution is to combine SFT and RLVR, leveraging their complementarity to reduce the dependence on model capacity. Yet the core challenge lies in managing the inherent trade-off: excessive reliance on SFT can force the model to memorize pseudo thinking traces, while over-emphasizing RLVR can lead to unstable exploration (i.e., advantage collapse). To address this, we propose DyME, a novel training paradigm that Dynamically selects between Memorization (via SFT) and Exploration (via RLVR) at each optimization step. By ensuring that every update contributes to the trade-off, DyME serves as a robust, standalone strategy that stabilizes SVLM learning. Complementing this paradigm, we further introduce a synergistic Visual Supervision mechanism (comprising a visual checker and refiner) designed to inject dynamically enhanced, image-grounded guidance during optimization. Extensive experiments across diverse domains demonstrate that DyME consistently achieves this balance, and thus delivers substantial performance improvements on specialized tasks. These results establish DyME as a practical and effective solution for empowering SVLMs with reliable thinking capabilities. GitHub: https://github.com/HKUST-LongGroup/DyME

Multiobjective optimization plays an increasingly important role in modern applications, where several criteria are often of equal importance. The task in multiobjective optimization and multiobjective optimal control is therefore to compute the set of optimal compromises (the Pareto set) between the conflicting objectives. The advances in algorithms and the increasing interest in Pareto-optimal solutions have led to a wide range of new applications related to optimal and feedback control - potentially with non-smoothness both on the level of the objectives or in the system dynamics. This results in new challenges such as dealing with expensive models (e.g., governed by partial differential equations (PDEs)) and developing dedicated algorithms handling the non-smoothness. Since in contrast to single-objective optimization, the Pareto set generally consists of an infinite number of solutions, the computational effort can quickly become challenging, which is particularly problematic when the objectives are costly to evaluate or when a solution has to be presented very quickly. This article gives an overview of recent developments in the field of multiobjective optimization of non-smooth PDE-constrained problems. In particular we report on the advances achieved within Project 2 "Multiobjective Optimization of Non-Smooth PDE-Constrained Problems - Switches, State Constraints and Model Order Reduction" of the DFG Priority Programm 1962 "Non-smooth and Complementarity-based Distributed Parameter Systems: Simulation and Hierarchical Optimization".

Partition logics -- non-Boolean event structures obtained by pasting Boolean algebras -- provide a natural language for situations in which a system has a definite latent state but can be accessed and resolved only through mutually incompatible coarse-grained modes of observation. We show that this structure arises in a range of social-science settings by constructing six explicit examples from personnel assessment, survey framing, clinical diagnosis, espionage coordination, legal pluralism, and organizational auditing. For each case we identify the latent state space, the observational contexts as partitions, and the shared atoms that intertwine contexts, yielding instances of the L_{12} bowtie, triangle, pentagon, and automaton partition logics. These examples make precise a notion of social complementarity: different modes of inquiry can be incompatible even though the underlying system remains fully value-definite. Complementarity in this sense does not entail contextuality or ontic indeterminacy. We further compare the classical probabilities generated by convex mixtures of dispersion-free states with the quantum-like Born probabilities available when the same exclusivity graph admits a faithful orthogonal representation. The framework thus separates logical structure from probabilistic realization and suggests empirically testable benchmarks for quantum-cognition models.

Multimodal fusion can make semantic segmentation more robust. However, fusing an arbitrary number of modalities remains underexplored. To delve into this problem, we create the DeLiVER arbitrary-modal segmentation benchmark, covering Depth, LiDAR, multiple Views, Events, and RGB. Aside from this, we provide this dataset in four severe weather conditions as well as five sensor failure cases to exploit modal complementarity and resolve partial outages. To make this possible, we present the arbitrary cross-modal segmentation model CMNeXt. It encompasses a Self-Query Hub (SQ-Hub) designed to extract effective information from any modality for subsequent fusion with the RGB representation and adds only negligible amounts of parameters (~0.01M) per additional modality. On top, to efficiently and flexibly harvest discriminative cues from the auxiliary modalities, we introduce the simple Parallel Pooling Mixer (PPX). With extensive experiments on a total of six benchmarks, our CMNeXt achieves state-of-the-art performance on the DeLiVER, KITTI-360, MFNet, NYU Depth V2, UrbanLF, and MCubeS datasets, allowing to scale from 1 to 81 modalities. On the freshly collected DeLiVER, the quad-modal CMNeXt reaches up to 66.30% in mIoU with a +9.10% gain as compared to the mono-modal baseline. The DeLiVER dataset and our code are at: https://jamycheung.github.io/DELIVER.html.

Evaluation of counterfactual queries (e.g., "If A were true, would C have been true?") is important to fault diagnosis, planning, determination of liability, and policy analysis. We present a method of revaluating counterfactuals when the underlying causal model is represented by structural models - a nonlinear generalization of the simultaneous equations models commonly used in econometrics and social sciences. This new method provides a coherent means for evaluating policies involving the control of variables which, prior to enacting the policy were influenced by other variables in the system.

A common assumption holds that enough observational and interventional data, given to a strong enough predictor, suffices. We report a failure mode that contradicts it. Across hundreds of structural causal models, on identified quantities a strong predictor and a Bayesian baseline both succeed, but on unidentified quantities (the couplings between counterfactual worlds) the predictor collapses to a point, on 28% of models to one no valid model can produce, while the truth is an admissible interval more data never narrows. The gap is structural: prediction cannot represent uncertainty over counterfactual couplings. We cast a world model as a single positive semidefinite coupling kernel K(T,T') over admissible worlds, whose diagonal is the ordinary posterior (what a predictor recovers) and whose off-diagonal is the cross-world coupling it cannot, which every counterfactual reads. The paper is the theory of that off-diagonal. It is real: two states with identical posteriors differ on a cross-world query, and the off-diagonal is the coupling that fixes counterfactuals. It can be bounded: positive semidefiniteness is partial-identifying information the marginals lack, and enforcing it bounds counterfactuals in polynomial time where the exact response-type program is intractable. Logical structure sharpens it: ontology axioms tighten the bound by up to a third, propagating to couplings they never touch. It can be acquired: targeted scars, constraints learned from encountered infeasibilities, close the gap several times faster than untargeted ones. Its full reconstruction is approximate counting of the admissible worlds, tractable below the Sly-Sun threshold and inapproximable above; we do not claim to beat the worst case.

Despite rapid progress in multimodal large language models (MLLMs) and emerging omni-modal architectures, current benchmarks remain limited in scope and integration, suffering from incomplete modality coverage, restricted interaction to text-centric outputs, and weak interdependence and complementarity among modalities. To bridge these gaps, we introduce FysicsWorld, the first unified full-modality benchmark that supports bidirectional input-output across image, video, audio, and text, enabling comprehensive any-to-any evaluation across understanding, generation, and reasoning. FysicsWorld encompasses 16 primary tasks and 3,268 curated samples, aggregated from over 40 high-quality sources and covering a rich set of open-domain categories with diverse question types. We also propose the Cross-Modal Complementarity Screening (CMCS) strategy integrated in a systematic data construction framework that produces omni-modal data for spoken interaction and fusion-dependent cross-modal reasoning. Through a comprehensive evaluation of over 30 state-of-the-art baselines, spanning MLLMs, modality-specific models, unified understanding-generation models, and omni-modal language models, FysicsWorld exposes the performance disparities and limitations across models in understanding, generation, and reasoning. Our benchmark establishes a unified foundation and strong baselines for evaluating and advancing next-generation full-modality architectures.

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

Coopetition refers to simultaneous cooperation and competition among actors wherein actors 'cooperate to grow the pie and compete to split it up.' Modern socio-technical systems are characterized by strategic coopetition wherein actors concomitantly cooperate to create value and compete to capture it. While conceptual modeling languages such as i* provide rich qualitative representations of strategic dependencies, they lack mechanisms for quantitative analysis of dynamic trade-offs. Conversely, classical game theory offers mathematical rigor but strips away contextual richness. This report bridges this gap by developing computational foundations that formalize two critical dimensions of coopetition: interdependence and complementarity. We ground interdependence in i* structural dependency analysis, translating depender-dependee-dependum relationships into quantitative interdependence coefficients via a structured translation framework. We formalize complementarity following Brandenburger and Nalebuff's Added Value concept, modeling synergistic value creation with validated parameterization. We integrate structural dependencies with bargaining power in value appropriation and introduce a game-theoretic formulation where Nash Equilibrium incorporates structural interdependence. Validation combines over 22,000 experimental trials across power and logarithmic specifications with the Samsung-Sony S-LCD joint venture (2004-2011). Under strict historical alignment scoring, logarithmic specifications achieve 58/60 compared to power functions (46/60), producing realistic 41% cooperation increases aligning with documented S-LCD patterns while power functions produce 166% increases exceeding realistic bounds. Statistical significance confirmed at p < 0.001, Cohen's d > 9.

Time-series analysis is increasingly studied in multimodal settings, yet most benchmarks pair temporal signals with text or with visualizations derived from the same signal. This leaves open whether multimodal large language models (MLLMs) can integrate time series with real-world visual evidence. We introduce MMTA (multimodal temporal analysis), a benchmark of tri-modal tasks with diverse cross-modal complementarity patterns among time series, text, and vision. MMTA spans nine domains -- robotics, autonomous driving, human action, manufacturing, AR assistance, healthcare, recommendation, finance, and climate -- under video+TS and image+TS layouts, with a 3,524-sample test split covering classification and forecasting. The benchmark standardizes heterogeneous real-world sources into a shared schema with domain-specific prompts, provenance documentation, and success-weighted metrics that penalize both wrong answers and failed generations. Evaluating eight open-source and proprietary MLLMs reveals a shared bottleneck: representing time series as text creates very long token sequences and weakens fine-grained alignment with visual evidence, especially in long-video settings. We then introduce TimeOmni-v, a multimodal LLM extension with a dedicated time-series encoder, temporal positional alignment, modality-aware token layout, and a forecasting head. TimeOmni-v improves long-video classification and time-series inference efficiency, showing that MMTA not only exposes representation and grounding failures but also motivates targeted model design.

Multi-modality image fusion (MMIF) enhances scene representation by exploiting complementary cues from different modalities. Adverse weather, however, causes significant image degradation, disrupting feature representation and requiring simultaneous feature restoration and cross-modal complementarity. Existing methods often struggle with effective representation learning under such conditions, limiting their practical performance. To address these challenges, we propose a mask-guided MMIF method that integrates feature restoration and interaction. We first introduce "Pseudo Ground Truth" to simplify training, promoting faster and more effective feature learning. Then, we design a mask generation mechanism based on the mapping relationship between the fused result and the source images, quantifying the relative contribution of each modality during the fusion process. By incorporating the proposed mask-guided cross-modal cross-attention mechanism, the network is encouraged to selectively attend to informative features during modality interaction, mitigating the risk of overfitting to the static distribution of the "Pseudo Ground Truth". Additionally, we propose a mask-guided learning strategy and a task-coupled degradation-aware learning strategy to balance feature restoration and interaction. Extensive experiments on synthetic and real-world datasets demonstrate that our method surpasses state-of-the-art approaches in visual quality, quantitative metrics, and downstream tasks. The source code is available at https://github.com/ixilai/AMG-Fuse.

The deployment of ever-larger machine learning models reflects a growing consensus that the more expressive the modelx2013and the more data one has access tox2013the more one can improve performance. As models get deployed in a variety of real world scenarios, they inevitably face strategic environments. In this work, we consider the natural question of how the interplay of models and strategic interactions affects scaling laws. We find that strategic interactions can break the conventional view of scaling lawsx2013meaning that performance does not necessarily monotonically improve as models get larger and/ or more expressive (even with infinite data). We show the implications of this phenomenon in several contexts including strategic regression, strategic classification, and multi-agent reinforcement learning through examples of strategic environments in whichx2013by simply restricting the expressivity of one's model or policy classx2013one can achieve strictly better equilibrium outcomes. Motivated by these examples, we then propose a new paradigm for model-selection in games wherein an agent seeks to choose amongst different model classes to use as their action set in a game.

In LLM-agent opinion simulations, each agent reports the probability that a claim is true after seeing its own previous probability and the probabilities reported by its neighbors, and that number becomes its state in the next round. If the number describes the agent's position rather than the sentence it was shown, then rewriting the claim as its complement and replacing every probability p with 1 - p should return the complementary answer, so the two reports should sum to one. We test this with three small open models: Qwen3-4B, Llama-3.2-3B and Gemma-3-4B. On 2,304 agent states taken from a running network simulation, Qwen's paired reports sum to 1.18 on average, and on 48 real fact-checking claims from AVeriTeC they again exceed one. A controlled benchmark of 24 worlds, each with exactly two possible outcomes, shows the same failure in all three models. The discrepancy is two to ten times larger than the change produced by a same-meaning paraphrase, and it persists under repeated sampling and across peer group sizes and report strengths. When the reports are fed back into two populations that start from complementary states, the populations do not remain mirror images: their divergence is positive after five rounds for every model. Averaging each answer with the complement of its paired answer restores consistency by construction and lowers Brier loss averaged over the two wordings, but at the final round it beats the better of the two original wordings for only one of the three models. A schedule-by-targeting experiment on the same model gives a small, stable interaction because such sweeps keep the claim wording fixed. Consistency under rewording therefore needs its own test before simulated probabilities are read as beliefs

Multiple types of inference are available for probabilistic graphical models, e.g., marginal, maximum-a-posteriori, and even marginal maximum-a-posteriori. Which one do researchers mean when they talk about ``planning as inference''? There is no consistency in the literature, different types are used, and their ability to do planning is further entangled with specific approximations or additional constraints. In this work we use the variational framework to show that, just like all commonly used types of inference correspond to different weightings of the entropy terms in the variational problem, planning corresponds exactly to a different set of weights. This means that all the tricks of variational inference are readily applicable to planning. We develop an analogue of loopy belief propagation that allows us to perform approximate planning in factored-state Markov decisions processes without incurring intractability due to the exponentially large state space. The variational perspective shows that the previous types of inference for planning are only adequate in environments with low stochasticity, and allows us to characterize each type by its own merits, disentangling the type of inference from the additional approximations that its practical use requires. We validate these results empirically on synthetic MDPs and tasks posed in the International Planning Competition.

Prompted models have demonstrated impressive few-shot learning abilities. Repeated interactions at test-time with a single model, or the composition of multiple models together, further expands capabilities. These compositions are probabilistic models, and may be expressed in the language of graphical models with random variables whose values are complex data types such as strings. Cases with control flow and dynamic structure require techniques from probabilistic programming, which allow implementing disparate model structures and inference strategies in a unified language. We formalize several existing techniques from this perspective, including scratchpads / chain of thought, verifiers, STaR, selection-inference, and tool use. We refer to the resulting programs as language model cascades.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model m and the new model M are bounded in the parameter space, i.e., |Params(M){-}Params(m)|{<}Delta. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed naturally-occurring model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call Stability -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of Stability as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

Conditional generative models are increasingly used for scientific prediction beyond the direct training support. Yet scientific questions often concern whether one intervention changes the effect of another. Such interactions can be of primary interest while explaining little of the total variation, allowing models to appear accurate overall without recovering the relevant scientific effect. It remains unclear how these models learn interactions and when these successfully extrapolate to unseen conditions. We therefore study interaction recovery in flow-matching models using a physiological time-series simulator, drug dose-response data, combinatorial cell perturbations, and molecular conformer generations, where we separate recovery from hallucinated interaction structure. In the controlled setting, individual effects are learned much earlier than interactions and models hallucinate interactions where none exist. Across settings, we find qualitatively different generalization problems, with successful prediction depending on whether condition structure continues from observed to held-out targets. When it does, interactions are recoverable. If not, models can generate plausible responses while missing the interaction. We furthermore find that hallucinations increase as targets become less identifiable, and that successful interaction recovery in output space can fail under nonlinear readouts. Finally, we show that aggregate fidelity metrics can conceal whether models learn and extrapolate interactions.

As opaque predictive models increasingly impact many areas of modern life, interest in quantifying the importance of a given input variable for making a specific prediction has grown. Recently, there has been a proliferation of model-agnostic methods to measure variable importance (VI) that analyze the difference in predictive power between a full model trained on all variables and a reduced model that excludes the variable(s) of interest. A bottleneck common to these methods is the estimation of the reduced model for each variable (or subset of variables), which is an expensive process that often does not come with theoretical guarantees. In this work, we propose a fast and flexible method for approximating the reduced model with important inferential guarantees. We replace the need for fully retraining a wide neural network by a linearization initialized at the full model parameters. By adding a ridge-like penalty to make the problem convex, we prove that when the ridge penalty parameter is sufficiently large, our method estimates the variable importance measure with an error rate of O(1{n}) where n is the number of training samples. We also show that our estimator is asymptotically normal, enabling us to provide confidence bounds for the VI estimates. We demonstrate through simulations that our method is fast and accurate under several data-generating regimes, and we demonstrate its real-world applicability on a seasonal climate forecasting example.

Being able to predict what may happen in the future requires an in-depth understanding of the physical and causal rules that govern the world. A model that is able to do so has a number of appealing applications, from robotic planning to representation learning. However, learning to predict raw future observations, such as frames in a video, is exceedingly challenging -- the ambiguous nature of the problem can cause a naively designed model to average together possible futures into a single, blurry prediction. Recently, this has been addressed by two distinct approaches: (a) latent variational variable models that explicitly model underlying stochasticity and (b) adversarially-trained models that aim to produce naturalistic images. However, a standard latent variable model can struggle to produce realistic results, and a standard adversarially-trained model underutilizes latent variables and fails to produce diverse predictions. We show that these distinct methods are in fact complementary. Combining the two produces predictions that look more realistic to human raters and better cover the range of possible futures. Our method outperforms prior and concurrent work in these aspects.

We study the problem of model selection in causal inference, specifically for the case of conditional average treatment effect (CATE) estimation under binary treatments. Unlike model selection in machine learning, there is no perfect analogue of cross-validation as we do not observe the counterfactual potential outcome for any data point. Towards this, there have been a variety of proxy metrics proposed in the literature, that depend on auxiliary nuisance models estimated from the observed data (propensity score model, outcome regression model). However, the effectiveness of these metrics has only been studied on synthetic datasets as we can access the counterfactual data for them. We conduct an extensive empirical analysis to judge the performance of these metrics introduced in the literature, and novel ones introduced in this work, where we utilize the latest advances in generative modeling to incorporate multiple realistic datasets. Our analysis suggests novel model selection strategies based on careful hyperparameter tuning of CATE estimators and causal ensembling.

An identification is found between meta-learning and the problem of determining the ground state of a randomly generated Hamiltonian drawn from a known ensemble. A model-agnostic meta-learning approach is proposed to solve the associated learning problem and a preliminary experimental study of random Max-Cut problems indicates that the resulting Meta Variational Monte Carlo accelerates training and improves convergence.

Building world models that accurately and comprehensively represent the real world is the utmost aspiration for conditional image generative models as it would enable their use as world simulators. For these models to be successful world models, they should not only excel at image quality and prompt-image consistency but also ensure high representation diversity. However, current research in generative models mostly focuses on creative applications that are predominantly concerned with human preferences of image quality and aesthetics. We note that generative models have inference time mechanisms - or knobs - that allow the control of generation consistency, quality, and diversity. In this paper, we use state-of-the-art text-to-image and image-and-text-to-image models and their knobs to draw consistency-diversity-realism Pareto fronts that provide a holistic view on consistency-diversity-realism multi-objective. Our experiments suggest that realism and consistency can both be improved simultaneously; however there exists a clear tradeoff between realism/consistency and diversity. By looking at Pareto optimal points, we note that earlier models are better at representation diversity and worse in consistency/realism, and more recent models excel in consistency/realism while decreasing significantly the representation diversity. By computing Pareto fronts on a geodiverse dataset, we find that the first version of latent diffusion models tends to perform better than more recent models in all axes of evaluation, and there exist pronounced consistency-diversity-realism disparities between geographical regions. Overall, our analysis clearly shows that there is no best model and the choice of model should be determined by the downstream application. With this analysis, we invite the research community to consider Pareto fronts as an analytical tool to measure progress towards world models.

Neural networks often pack many unrelated concepts into a single neuron - a puzzling phenomenon known as 'polysemanticity' which makes interpretability much more challenging. This paper provides a toy model where polysemanticity can be fully understood, arising as a result of models storing additional sparse features in "superposition." We demonstrate the existence of a phase change, a surprising connection to the geometry of uniform polytopes, and evidence of a link to adversarial examples. We also discuss potential implications for mechanistic interpretability.

The surprising ability of Large Language Models (LLMs) to perform well on complex reasoning with only few-shot chain-of-thought prompts is believed to emerge only in very large-scale models (100+ billion parameters). We show that such abilities can, in fact, be distilled down from GPT-3.5 (ge 175B) to T5 variants (le 11B). We propose model specialization, to specialize the model's ability towards a target task. The hypothesis is that large models (commonly viewed as larger than 100B) have strong modeling power, but are spread on a large spectrum of tasks. Small models (commonly viewed as smaller than 10B) have limited model capacity, but if we concentrate their capacity on a specific target task, the model can achieve a decent improved performance. We use multi-step math reasoning as our testbed because it is a very typical emergent ability. We show two important aspects of model abilities: (1). there exists a very complex balance/ tradeoff between language models' multi-dimensional abilities; (2). by paying the price of decreased generic ability, we can clearly lift up the scaling curve of models smaller than 10B towards a specialized multi-step math reasoning ability. We further give comprehensive discussions about important design choices for better generalization, including the tuning data format, the start model checkpoint, and a new model selection method. We hope our practice and discoveries can serve as an important attempt towards specialized smaller models in the new research paradigm set by LLMs.

Scaling inference-time compute has emerged as an important driver of LLM performance, making inference efficiency a central focus of model design alongside model quality. While the current Transformer-based models deliver strong model quality, their quadratic compute and linear memory make inference expensive. This has spurred the development of sub-quadratic models with reduced linear compute and constant memory requirements. However, many recent linear models trade off model quality and capability for algorithmic efficiency, failing on tasks such as state tracking. Moreover, their theoretically linear inference remains hardware-inefficient in practice. Guided by an inference-first perspective, we introduce three core methodological improvements inspired by the state space model (SSM) viewpoint of linear models. We combine: (1) a more expressive recurrence derived from SSM discretization, (2) a complex-valued state update rule that enables richer state tracking, and (3) a multi-input, multi-output (MIMO) formulation for better model performance without increasing decode latency. Together with architectural refinements, our Mamba-3 model achieves significant gains across retrieval, state-tracking, and downstream language modeling tasks. At the 1.5B scale, Mamba-3 improves average downstream accuracy by 0.6 percentage points compared to the next best model (Gated DeltaNet), with Mamba-3's MIMO variant further improving accuracy by another 1.2 points for a total 1.8 point gain. Across state-size experiments, Mamba-3 achieves comparable perplexity to Mamba-2 despite using half of its predecessor's state size. Our evaluations demonstrate Mamba-3's ability to advance the performance-efficiency Pareto frontier.

This paper argues that continual learning methods can benefit by splitting the capacity of the learner across multiple models. We use statistical learning theory and experimental analysis to show how multiple tasks can interact with each other in a non-trivial fashion when a single model is trained on them. The generalization error on a particular task can improve when it is trained with synergistic tasks, but can also deteriorate when trained with competing tasks. This theory motivates our method named Model Zoo which, inspired from the boosting literature, grows an ensemble of small models, each of which is trained during one episode of continual learning. We demonstrate that Model Zoo obtains large gains in accuracy on a variety of continual learning benchmark problems. Code is available at https://github.com/grasp-lyrl/modelzoo_continual.

Neural models are usually adapted through changes in parameters shared among model components via fine-tuning, alignment-based training, and reinforcement learning. These changes have been found effective in short-term optimization. However, they result in long-term alterations in the model's base behavior. In this study, we introduce the concept of structural irreversibility as a characteristic of shared-parameter model adaptation. This concept refers to the intertwining of task-specific objectives with the representational identity of the model. We show that when parameters are directly mutated, the resulting model behaves divergently from the original model. This divergence cannot be reversed deterministically without an explicit parameter snapshot. We introduce reversible behavioral learning, in which model behaviors are structurally dissociated from identity parameters and can be deterministically unloaded through an explicit unload process. We also introduce the Recoverability Factor as a normalized measure of behavioral recoverability and provide additional diagnostics based on model divergence. Experiments show that reversible model adaptation achieves rollback within numerical precision, whereas shared-parameter mutation exhibits persistent post-reset divergence.

Interventional counterfactuals evaluate statements such as "had A been a" by replacing the assignment for A while keeping the unit's exogenous background fixed. Backtracking counterfactuals reverse this logic: they preserve the structural assignments and instead vary background conditions across worlds. This semantics is natural for diagnostic explanation, but full backtracking may be too permissive because every exogenous coordinate can vary. We introduce scope-restricted backtracking counterfactuals, in which the modeler specifies which coordinates may vary while the remainder are shared across worlds. The scope determines the admissible carriers of the contrast, while a cross-world kernel governs the plausibility of their alternative values. We present model-based inference for general scope-restricted backtracking counterfactuals, derive sharp marginal bounds for a specified explanatory query, and establish frontier and compatibility conditions under which this explanatory query admits a modified-value policy representation. A linear-Gaussian example distinguishes local-noise, ancestor, irrelevant-noise, and infeasible explanations across scopes, while an application to the UCI Adult benchmark illustrates kernel specification, sensitivity, and how much of the explanation is carried by the cross-world coupling itself.

Explainability methods for NLP systems encounter a version of the fundamental problem of causal inference: for a given ground-truth input text, we never truly observe the counterfactual texts necessary for isolating the causal effects of model representations on outputs. In response, many explainability methods make no use of counterfactual texts, assuming they will be unavailable. In this paper, we show that robust causal explainability methods can be created using approximate counterfactuals, which can be written by humans to approximate a specific counterfactual or simply sampled using metadata-guided heuristics. The core of our proposal is the Causal Proxy Model (CPM). A CPM explains a black-box model N because it is trained to have the same actual input/output behavior as N while creating neural representations that can be intervened upon to simulate the counterfactual input/output behavior of N. Furthermore, we show that the best CPM for N performs comparably to N in making factual predictions, which means that the CPM can simply replace N, leading to more explainable deployed models. Our code is available at https://github.com/frankaging/Causal-Proxy-Model.

This monograph presents the core principles that have guided the development of diffusion models, tracing their origins and showing how diverse formulations arise from shared mathematical ideas. Diffusion modeling starts by defining a forward process that gradually corrupts data into noise, linking the data distribution to a simple prior through a continuum of intermediate distributions. The goal is to learn a reverse process that transforms noise back into data while recovering the same intermediates. We describe three complementary views. The variational view, inspired by variational autoencoders, sees diffusion as learning to remove noise step by step. The score-based view, rooted in energy-based modeling, learns the gradient of the evolving data distribution, indicating how to nudge samples toward more likely regions. The flow-based view, related to normalizing flows, treats generation as following a smooth path that moves samples from noise to data under a learned velocity field. These perspectives share a common backbone: a time-dependent velocity field whose flow transports a simple prior to the data. Sampling then amounts to solving a differential equation that evolves noise into data along a continuous trajectory. On this foundation, the monograph discusses guidance for controllable generation, efficient numerical solvers, and diffusion-motivated flow-map models that learn direct mappings between arbitrary times. It provides a conceptual and mathematically grounded understanding of diffusion models for readers with basic deep-learning knowledge.

This script offers an implementation-oriented introduction to deep learning methods for solving and estimating high-dimensional dynamic stochastic models in economics and finance. Its starting point is the curse of dimensionality: heterogeneous-agent economies, overlapping-generations models with aggregate risk, continuous-time models with occasionally binding constraints, climate-economy models, and macro-finance environments with many assets and frictions generate state and parameter spaces that strain classical tensor-product grid methods. The exposition is organized around four complementary methodologies. Deep Equilibrium Nets embed discrete-time equilibrium conditions into neural-network loss functions. Physics-Informed Neural Networks approximate continuous-time Hamilton--Jacobi--Bellman, Kolmogorov forward, and related partial differential equations. Deep surrogate models provide fast, differentiable approximations to expensive structural models, while Gaussian processes add a probabilistic layer that quantifies approximation uncertainty; together they support estimation, sensitivity analysis, and constrained policy design. Gaussian-process-based dynamic programming, combined with active learning and dimension reduction, extends value-function iteration to very large continuous state spaces. Applications span representative-agent and international real business cycle models, overlapping-generations and heterogeneous-agent economies, continuous-time macro-finance, structural estimation by simulated method of moments, and climate economics under uncertainty. Companion notebooks in TensorFlow and PyTorch invite hands-on experimentation. These notes are a deliberately subjective and inevitably incomplete snapshot of a rapidly evolving field, aimed at equipping PhD students and researchers to engage with this frontier hands-on.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

We provide an optimization-based framework to perform counterfactual analysis in a dynamic model with hidden states. Our framework is grounded in the ``abduction, action, and prediction'' approach to answer counterfactual queries and handles two key challenges where (1) the states are hidden and (2) the model is dynamic. Recognizing the lack of knowledge on the underlying causal mechanism and the possibility of infinitely many such mechanisms, we optimize over this space and compute upper and lower bounds on the counterfactual quantity of interest. Our work brings together ideas from causality, state-space models, simulation, and optimization, and we apply it on a breast cancer case study. To the best of our knowledge, we are the first to compute lower and upper bounds on a counterfactual query in a dynamic latent-state model.

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

As humans increasingly rely on multiround conversational AI for high stakes decisions, principled frameworks are needed to ensure such interactions reliably improve decision quality. We adopt a human centric view governed by two principles: counterfactual harm, ensuring the AI does not undermine human strengths, and complementarity, ensuring it adds value where the human is prone to err. We formalize these concepts via user defined rules, allowing users to specify exactly what harm and complementarity mean for their specific task. We then introduce an online, distribution free algorithm with finite sample guarantees that enforces the user-specified constraints over the collaboration dynamics. We evaluate our framework across two interactive settings: LLM simulated collaboration on a medical diagnostic task and a human crowdsourcing study on a pictorial reasoning task. We show that our online procedure maintains prescribed counterfactual harm and complementarity violation rates even under nonstationary interaction dynamics. Moreover, tightening or loosening these constraints produces predictable shifts in downstream human accuracy, confirming that the two principles serve as practical levers for steering multi-round collaboration toward better decision quality without the need to model or constrain human behavior.

Generalization is arguably the most important goal of statistical language modeling research. Publicly available benchmarks and papers published with an open-source code have been critical to advancing the field. However, it is often very difficult, and sometimes even impossible, to reproduce the results fully as reported in publications. In this paper, we propose a simple framework that should help advance the state of the art in language modeling in terms of generalization. We propose to publish not just the code, but also probabilities on dev and test sets with future publications so that one can easily add the new model into an ensemble. This has crucial advantages: it is much easier to determine whether a newly proposed model is actually complementary to the current baseline. Therefore, instead of inventing new names for the old tricks, the scientific community can advance faster. Finally, this approach promotes diversity of ideas: one does not need to create an individual model that is the new state of the art to attract attention; it will be sufficient to develop a new model that learns patterns which other models do not. Thus, even a suboptimal model can be found to have value. Remarkably, our approach has yielded new state-of-the-art results across various language modeling benchmarks up to 10%.

Asymmetrical distance structures (quasimetrics) are ubiquitous in our lives and are gaining more attention in machine learning applications. Imposing such quasimetric structures in model representations has been shown to improve many tasks, including reinforcement learning (RL) and causal relation learning. In this work, we present four desirable properties in such quasimetric models, and show how prior works fail at them. We propose Interval Quasimetric Embedding (IQE), which is designed to satisfy all four criteria. On three quasimetric learning experiments, IQEs show strong approximation and generalization abilities, leading to better performance and improved efficiency over prior methods. Project Page: https://www.tongzhouwang.info/interval_quasimetric_embedding Quasimetric Learning Code Package: https://www.github.com/quasimetric-learning/torch-quasimetric

Organizations typically train large models individually. This is costly and time-consuming, particularly for large-scale foundation models. Such vertical production is known to be suboptimal. Inspired by this economic insight, we ask whether it is possible to leverage others' expertise by trading the constituent parts in models, i.e., sets of weights, as if they were market commodities. While recent advances in aligning and interpolating models suggest that doing so may be possible, a number of fundamental questions must be answered to create viable parameter markets. In this work, we address these basic questions, propose a framework containing the infrastructure necessary for market operations to take place, study strategies for exchanging parameters, and offer means for agents to monetize parameters. Excitingly, compared to agents who train siloed models from scratch, we show that it is possible to mutually gain by using the market, even in competitive settings. This suggests that the notion of parameter markets may be a useful paradigm for improving large-scale model training in the future.

A central premise in mechanistic interpretability is that meaningful concepts in language models are represented by linear features in activation space. For such features to support reliable interventions, manipulating one feature should not substantially alter the effects of others. In practice, however, feature entanglement leads to interference such that localized interventions can have unintended downstream effects. Motivated by the Independent Causal Mechanisms principle, we propose to constrain internal features to be almost orthogonal. We argue that this promotes modular representations amenable to causal intervention. We formalize this problem by characterizing the gap between an idealized isolated intervention and its realized effect on model outputs in terms of feature interference. We upper-bound the propagation of feature interference in terms of the self-coherence of the feature dictionary, and relate this discrepancy to an explicit orthogonality regularization on the dictionary itself. Empirically, we show that this regularization enables more isolated interventions on mathematical reasoning concepts while preserving model performance. Our code is available under https://github.com/mrtzmllr/sae-icm.

Higher-level cognition depends on the ability to learn models of the world. We can characterize this at the computational level as a structure-learning problem with the goal of best identifying the prevailing causal relationships among a set of relata. However, the computational cost of performing exact Bayesian inference over causal models grows rapidly as the number of relata increases. This implies that the cognitive processes underlying causal learning must be substantially approximate. A powerful class of approximations that focuses on the sequential absorption of successive inputs is captured by the Neurath's ship metaphor in philosophy of science, where theory change is cast as a stochastic and gradual process shaped as much by people's limited willingness to abandon their current theory when considering alternatives as by the ground truth they hope to approach. Inspired by this metaphor and by algorithms for approximating Bayesian inference in machine learning, we propose an algorithmic-level model of causal structure learning under which learners represent only a single global hypothesis that they update locally as they gather evidence. We propose a related scheme for understanding how, under these limitations, learners choose informative interventions that manipulate the causal system to help elucidate its workings. We find support for our approach in the analysis of four experiments.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a trade-off between scientific relevance, scalability, and resistance to memorization. Furthermore, they oversimplify discovery as static function fitting, failing to capture the authentic scientific process of uncovering embedded laws through the interactive exploration of complex model systems. To address these critical gaps, we introduce NewtonBench, a benchmark comprising 324 scientific law discovery tasks across 12 physics domains. Our design mitigates the evaluation trilemma by using metaphysical shifts - systematic alterations of canonical laws - to generate a vast suite of problems that are scalable, scientifically relevant, and memorization-resistant. Moreover, we elevate the evaluation from static function fitting to interactive model discovery, requiring agents to experimentally probe simulated complex systems to uncover hidden principles. Our extensive experiment reveals a clear but fragile capability for discovery in frontier LLMs: this ability degrades precipitously with increasing system complexity and exhibits extreme sensitivity to observational noise. Notably, we uncover a paradoxical effect of tool assistance: providing a code interpreter can hinder more capable models by inducing a premature shift from exploration to exploitation, causing them to satisfice on suboptimal solutions. These results demonstrate that robust, generalizable discovery in complex, interactive environments remains the core challenge. By providing a scalable, robust, and scientifically authentic testbed, NewtonBench offers a crucial tool for measuring true progress and guiding the development of next-generation AI agents capable of genuine scientific discovery.

Natural Language Explanations (NLEs) describe how Large Language Models (LLMs) make decisions, drawing on both external Context Knowledge (CK) and Parametric Knowledge (PK) stored in model weights. Understanding their interaction is key to assessing the grounding of NLEs, yet it remains underexplored. Prior work has largely examined only single-step generation, typically the final answer, and has modelled PK and CK interaction only as a binary choice in a rank-1 subspace. This overlooks richer forms of interaction, such as complementary or supportive knowledge. We propose a novel rank-2 projection subspace that disentangles PK and CK contributions more accurately and use it for the first multi-step analysis of knowledge interactions across longer NLE sequences. Experiments on four QA datasets and three open-weight instruction-tuned LLMs show that diverse knowledge interactions are poorly represented in a rank-1 subspace but are effectively captured in our rank-2 formulation. Our multi-step analysis reveals that hallucinated NLEs align strongly with the PK direction, context-faithful ones balance PK and CK, and Chain-of-Thought prompting for NLEs shifts generated NLEs toward CK by reducing PK reliance. This work provides the first framework for systematic studies of multi-step knowledge interactions in LLMs through a richer rank-2 subspace disentanglement. Code and data: https://github.com/copenlu/pk-ck-knowledge-disentanglement.

Large language models can answer scientific questions, yet a correct output does not reveal whether the model represents or uses the governing physics. Here we show that materials science mechanism information in the open-weight google/gemma-4-E4B-it model has three experimentally separable forms: concepts are readable in individual hidden states, constitutive orientation is carried by controlled transformations between states, and selected internal representations causally control engineering answers. We combine matched direct and Jacobian vocabulary readouts, option-free state geometry, a 60-law counterfactual benchmark and causal interventions. In 50 held-out materials descriptions, three independently fitted Jacobian lenses reproduced concept ranks, and target-free word sets from both readouts enabled blinded identification of 9 of 10 mechanism families. A separate 72-prompt benchmark produced mechanism-specific hidden-state neighborhoods, but an exact graph audit showed that this apparent physical organization was equally explained by numerical comparison. We therefore compared otherwise identical prompts in which only the direction of the physical input was reversed, asking whether the resulting hidden-state movement followed the supplied constitutive law. These state transformations ordered direct, physically neutral and inverse laws across 60 frozen relations and correctly oriented 39 of 40 directional laws, whereas lexical controls were near chance. Bidirectional interventions shifted answer probabilities toward or away from the physically appropriate outcome across all 12 matched cases, while counterfactual state patches transferred opposing decision signals across mechanisms and answer formats. Physical relationships were therefore more visible in controlled state changes than in absolute states alone.

Machine learning algorithms relying on deep neural networks recently allowed a great leap forward in artificial intelligence. Despite the popularity of their applications, the efficiency of these algorithms remains largely unexplained from a theoretical point of view. The mathematical description of learning problems involves very large collections of interacting random variables, difficult to handle analytically as well as numerically. This complexity is precisely the object of study of statistical physics. Its mission, originally pointed towards natural systems, is to understand how macroscopic behaviors arise from microscopic laws. Mean-field methods are one type of approximation strategy developed in this view. We review a selection of classical mean-field methods and recent progress relevant for inference in neural networks. In particular, we remind the principles of derivations of high-temperature expansions, the replica method and message passing algorithms, highlighting their equivalences and complementarities. We also provide references for past and current directions of research on neural networks relying on mean-field methods.

Model dimension (d_{model}) is a fundamental hyperparameter in transformer language models, yet its role in setting the geometric limits of feature representation remains under-explored. Grounded in the Linear Representation and Superposition Hypotheses - which propose that models encode features as near-orthogonal directions in latent space - we develop a framework for estimating how many such directions a model can support. We first establish the embedding matrix as a measurable proxy for near-orthogonality constraints across the latent space: the boundary between meaningful token relationships and incidental similarity in the pairwise cosine similarity distribution gives a concrete estimate of the model's accepted deviation varepsilon from perfect orthogonality. Applying this metric across dozens of open-source models reveals two classes: models with high varepsilon whose embeddings lack near-orthogonal structure, and models with low varepsilon that maintain it. We then show that the standard Johnson-Lindenstrauss lemma greatly underestimates the packing efficiency of trained representations, and derive an adjusted capacity formula in which the number of near-orthogonal directions depends on the ratio of vectors to dimensions (k/d) rather than the raw count - a single modification that cuts prediction error by two orders of magnitude with no extra parameters. Combining these results, we define representational capacity as an upper bound on the number of distinguishable directions available for features and embeddings in a model's latent space. Capacity is exponentially sensitive to varepsilon, and larger models favor tighter orthogonality constraints over maximizing raw capacity - a pattern compatible with several explanations (a stability-capacity trade-off, a ceiling on usable concepts, or confounds with model scale) that we leave to future work.

World models have demonstrated significant potential for perceiving and simulating complex environments. Despite their strong performance, the fundamental nature of their learned representations remains poorly understood. In this paper, we investigate the Platonic Representation Hypothesis within this domain by proposing the Predictive Consistency Assumption: we posit that the optimization of a shared state transition objective acts as a selective pressure that encourages heterogeneous models to converge toward a shared latent structure. Through systematic experiments with the DINO World Model (DINO-WM), in which we vary visual encoders to create heterogeneous models, we find that capable world models evolve toward geometrically similar internal structures. Moreover, via model stitching, we show that the internal features of one world model can be mapped to another with limited performance degradation, providing evidence of functional compatibility. Our findings suggest that the pursuit of predictive consistency can promote shared, transition-compatible latent structure across world models.

We verify that persistent observers in causally invariant hypergraph substrates satisfy the conditions of the Conant-Ashby Good Regulator Theorem. Building on Wolfram's hypergraph physics and Vanchurin's neural network cosmology, we formalize persistent observers as entities that minimize prediction error at their boundary with the environment. Applying a modern reformulation of the Conant-Ashby theorem, we demonstrate that hypergraph observers satisfy Good Regulator conditions, requiring them to maintain internal models. Once an internal model with loss function exists, the emergence of a Fisher information metric follows from standard information geometry. Invoking Amari's uniqueness theorem for reparameterization-invariant gradients, we show that natural gradient descent is the unique admissible learning rule. Under the ansatz M=F^2 for exponential family observers and one specific convergence time functional, we derive a closed-form formula for the regime parameter alpha in Vanchurin's Type II framework, with a quantum-classical threshold at kappa(F)=2. However, three alternative convergence models do not reproduce this result, so this prediction is strongly model-dependent. We further introduce the directional regime parameter alpha_{v_k} and the trace-free deviation tensor, showing that a single observer can simultaneously occupy different Vanchurin regimes along different eigendirections of the Fisher metric. This connects Wolfram and Vanchurin frameworks through established theorems, providing approximately 25-30% novel contribution.

Hybrid sequence models--combining Transformer and state-space model layers--seek to gain the expressive versatility of attention as well as the computational efficiency of state-space model layers. Despite burgeoning interest in hybrid models, we lack a basic understanding of the settings where--and underlying mechanisms through which--they offer benefits over their constituent models. In this paper, we study this question, focusing on a broad family of core synthetic tasks. For this family of tasks, we prove the existence of fundamental limitations for non-hybrid models. Specifically, any Transformer or state-space model that solves the underlying task requires either a large number of parameters or a large working memory. On the other hand, for two prototypical tasks within this family--namely selective copying and associative recall--we construct hybrid models of small size and working memory that provably solve these tasks, thus achieving the best of both worlds. Our experimental evaluation empirically validates our theoretical findings. Importantly, going beyond the settings in our theoretical analysis, we empirically show that learned--rather than constructed--hybrids outperform non-hybrid models with up to 6x as many parameters. We additionally demonstrate that hybrid models exhibit stronger length generalization and out-of-distribution robustness than non-hybrids.

Dynamical models of cognition play an increasingly important role in driving theoretical and experimental research in psychology. Therefore, parameter estimation, model analysis and comparison of dynamical models are of essential importance. Here we propose a maximum-likelihood approach for model analysis in a fully dynamical framework that includes time-ordered experimental data. Our methods can be applied to dynamical models for the prediction of discrete behavior (e.g., movement onsets), in particular, we use a dynamical model of saccade generation in scene viewing as a case study for our approach. For this model, the likelihood function can be computed directly by numerical simulation, which enables more efficient parameter estimation including Bayesian inference to obtain reliable estimates and corresponding credible intervals. Using hierarchical models inference is even possible for individual observers. Furthermore, our likelihood approach can be used to compare different models. In our example, the dynamical framework is shown to outperform non-dynamical statistical models. Additionally, the likelihood based evaluation differentiates model variants, which produced indistinguishable predictions on hitherto used statistics. Our results indicate that the likelihood approach is a promising framework for dynamical cognitive models.

Foundation models must handle multiple generative processes, yet mechanistic interpretability largely studies capabilities in isolation; it remains unclear how a single transformer organizes multiple, potentially conflicting "world models". Previous experiments on Othello playing neural-networks test world-model learning but focus on a single game with a single set of rules. We introduce MetaOthello, a controlled suite of Othello variants with shared syntax but different rules or tokenizations, and train small GPTs on mixed-variant data to study how multiple world models are organized in a shared representation space. We find that transformers trained on mixed-game data do not partition their capacity into isolated sub-models; instead, they converge on a mostly shared board-state representation that transfers causally across variants. Linear probes trained on one variant can intervene on another's internal state with effectiveness approaching that of matched probes. For isomorphic games with token remapping, representations are equivalent up to a single orthogonal rotation that generalizes across layers. When rules partially overlap, early layers maintain game-agnostic representations while a middle layer identifies game identity, and later layers specialize. MetaOthello offers a path toward understanding not just whether transformers learn world models, but how they organize many at once.

Given only observational data X = g(Z), where both the latent variables Z and the generating process g are unknown, recovering Z is ill-posed without additional assumptions. Existing methods often assume linearity or rely on auxiliary supervision and functional constraints. However, such assumptions are rarely verifiable in practice, and most theoretical guarantees break down under even mild violations, leaving uncertainty about how to reliably understand the hidden world. To make identifiability actionable in the real-world scenarios, we take a complementary view: in the general settings where full identifiability is unattainable, what can still be recovered with guarantees, and what biases could be universally adopted? We introduce the problem of diverse dictionary learning to formalize this view. Specifically, we show that intersections, complements, and symmetric differences of latent variables linked to arbitrary observations, along with the latent-to-observed dependency structure, are still identifiable up to appropriate indeterminacies even without strong assumptions. These set-theoretic results can be composed using set algebra to construct structured and essential views of the hidden world, such as genus-differentia definitions. When sufficient structural diversity is present, they further imply full identifiability of all latent variables. Notably, all identifiability benefits follow from a simple inductive bias during estimation that can be readily integrated into most models. We validate the theory and demonstrate the benefits of the bias on both synthetic and real-world data.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

As Large Language Models (LLMs) become increasingly integrated into our daily lives, the potential harms from deceptive behavior underlie the need for faithfully interpreting their decision-making. While traditional probing methods have shown some effectiveness, they remain best for narrowly scoped tasks while more comprehensive explanations are still necessary. To this end, we investigate meta-models-an architecture using a "meta-model" that takes activations from an "input-model" and answers natural language questions about the input-model's behaviors. We evaluate the meta-model's ability to generalize by training them on selected task types and assessing their out-of-distribution performance in deceptive scenarios. Our findings show that meta-models generalize well to out-of-distribution tasks and point towards opportunities for future research in this area. Our code is available at https://github.com/acostarelli/meta-models-public .

Many scientific questions require reasoning about what was never observed: What if the conditions, interventions, or history had been different? Models can predict accurately on observed data yet fail on such what-if queries when correlated inputs are varied independently. A common remedy is to add controlled simulation data in which these factors are explicitly disentangled, but this requires access to a simulator, can be computationally expensive, and inherits the simulator's modeling assumptions. We introduce ReRoute, a framework for targeted scientific what-if prediction that combines factual data with partial mechanistic knowledge, without requiring controlled intervention data for adaptation. ReRoute fixes the queried input of a pretrained backbone to a reference value, reintroduces its variation through a known mechanistic pathway, and fine-tunes on the original factual data, while leaving downstream effects to the learned dynamics. We provide a causal identification result for this construction under explicit structural assumptions, with the core argument machine-checked in Lean. After showing that ReRoute achieves highly accurate counterfactual predictions in a controlled advection-diffusion system where exact responses are available, we turn to state-of-the-art climate emulation. On held-out coupled-climate interventions, ReRoute reduces aggregate climate error by 18.2-31.8% under severe CO_2 distribution shifts while preserving skill under standard conditions, at a small fraction of the cost of retraining on additional controlled simulations, without even accounting for the substantial expense of generating such data. Finally, on an emulator trained from historical ERA5 reanalysis, where no counterfactual reference exists, ReRoute preserves substantially more of the surface warming implied by the observed boundary conditions under a fixed-CO_2 counterfactual.

The Platonic Representation Hypothesis (PRH) holds that as models scale, representations of heterogeneous networks converge toward a shared model of reality. We propose its sequel and boundary, the Capability Convergence Hypothesis (CCH): under a fixed per-token inference budget, representational convergence does not entail capability convergence. Capability instead converges toward a class, the access-complete hybrid: any architecture holding both a compressive O(1)-state channel and a scalable verbatim-index channel. We anchor it on a witness task, the Newton's-apple problem in an infinite stream, and name three resource walls: a Shannon wall barring any o(Nb)-state architecture, a horizon wall barring any fixed window, and a circuit wall barring fixed-depth attention-only composition (conditional on TC0 != NC1). Under an explicit separability assumption a hybrid crosses all three by paying each wall's price, so capability is strictly super-additive under composition. We separate what we prove from what we conjecture: the access-completeness principle rests on information-theoretic lower bounds and pre-registered experiments, while the field-level convergence trend is an economics-motivated conjecture. We report the first pre-registered small-scale tests under criteria frozen before the data: the predicted scissors gap is measured (exact-retrieval error 0.994 vs. 0.000 once a 64-scalar state gains one global-attention layer), the state-tracking bifurcation lands at the registered boundary, and a conjunction witness shows an irreducibly two-channel solution; one prediction failed with its direction reversed and is reported as such. Representational convergence is given freely by scale; capability convergence must be purchased by access structure.

We propose an algorithm for meta-learning that is model-agnostic, in the sense that it is compatible with any model trained with gradient descent and applicable to a variety of different learning problems, including classification, regression, and reinforcement learning. The goal of meta-learning is to train a model on a variety of learning tasks, such that it can solve new learning tasks using only a small number of training samples. In our approach, the parameters of the model are explicitly trained such that a small number of gradient steps with a small amount of training data from a new task will produce good generalization performance on that task. In effect, our method trains the model to be easy to fine-tune. We demonstrate that this approach leads to state-of-the-art performance on two few-shot image classification benchmarks, produces good results on few-shot regression, and accelerates fine-tuning for policy gradient reinforcement learning with neural network policies.

Socio-economic causal effects depend heavily on their specific institutional and environmental context. A single intervention can produce opposite results depending on regulatory or market factors, contexts that are often complex and only partially observed. This poses a significant challenge for large language models (LLMs) in decision-support roles: can they distinguish structural causal mechanisms from surface-level correlations when the context changes? To address this, we introduce EconCausal, a large-scale benchmark comprising 10,490 context-annotated causal triplets extracted from 2,595 high-quality empirical studies published in top-tier economics and finance journals. Through a rigorous four-stage pipeline combining multi-run consensus, context refinement, and multi-critic filtering, we ensure each claim is grounded in peer-reviewed research with explicit identification strategies. Our evaluation reveals critical limitations in current LLMs' context-dependent reasoning. While top models achieve approximately 88 percent accuracy in fixed, explicit contexts, performance drops sharply under context shifts, with a 32.6 percentage point decline, and falls to 37 percent when misinformation is introduced. Furthermore, models exhibit severe over-commitment in ambiguous cases and struggle to recognize null effects, achieving only 9.5 percent accuracy, exposing a fundamental gap between pattern matching and genuine causal reasoning. These findings underscore substantial risks for high-stakes economic decision-making, where the cost of misinterpreting causality is high. The dataset and benchmark are publicly available at https://github.com/econaikaist/econcausal-benchmark.

The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model's performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.

Model fusion research aims to aggregate the knowledge of multiple models to enhance performance by combining their weights. In this work, we study the inverse, investigating whether and how can model fusion interfere and reduce unwanted knowledge. We delve into the effects of model fusion on the evolution of learned shortcuts, social biases, and memorization capabilities in fine-tuned language models. Through several experiments covering text classification and generation tasks, our analysis highlights that shared knowledge among models is usually enhanced during model fusion, while unshared knowledge is usually lost or forgotten. Based on this observation, we demonstrate the potential of model fusion as a debiasing tool and showcase its efficacy in addressing privacy concerns associated with language models.

Several machine learning models are defined for inputs of any size, such as graphs with different numbers of nodes and point clouds containing varying numbers of points. The universality properties of such any-dimensional models remain poorly understood, as universality is traditionally studied for models accepting inputs of a fixed size, defined on a compact subset of their domain. In sharp contrast, any-dimensional models can be viewed as sequences of functions defined on growing-sized inputs, and it is not clear in which sense they can be universal. We develop a systematic approach to establish any-dimensional universality, by identifying any-dimensional functions with a unique function taking inputs in a suitable infinite-dimensional limit space containing inputs of all finite sizes as well as their limits. Using the symmetries of these inputs and relations between inputs of different sizes, we show that this limit space admits a natural topology with rich families of compact sets on which any-dimensional universality can be established. We illustrate our approach by showing that several existing architectures fail to be universal, and we propose simple modifications that restore universality.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Relational reasoning lies at the core of many NLP tasks, drawing on complementary signals from text and graphs. While prior research has investigated how to leverage this dual complementarity, a detailed and systematic understanding of text-graph interplay and its effect on hybrid models remains underexplored. We take an analysis-driven approach to investigate text-graph representation complementarity via a unified architecture that supports knowledge co-distillation (CoD). We explore five tasks involving relational reasoning that differ in how text and graph structures encode the information needed to solve that task. By tracking how these dual representations evolve during training, we uncover interpretable patterns of alignment and divergence, and provide insights into when and why their integration is beneficial.

Supervised machine learning models boast remarkable predictive capabilities. But can you trust your model? Will it work in deployment? What else can it tell you about the world? We want models to be not only good, but interpretable. And yet the task of interpretation appears underspecified. Papers provide diverse and sometimes non-overlapping motivations for interpretability, and offer myriad notions of what attributes render models interpretable. Despite this ambiguity, many papers proclaim interpretability axiomatically, absent further explanation. In this paper, we seek to refine the discourse on interpretability. First, we examine the motivations underlying interest in interpretability, finding them to be diverse and occasionally discordant. Then, we address model properties and techniques thought to confer interpretability, identifying transparency to humans and post-hoc explanations as competing notions. Throughout, we discuss the feasibility and desirability of different notions, and question the oft-made assertions that linear models are interpretable and that deep neural networks are not.

Stepwise inference protocols, such as scratchpads and chain-of-thought, help language models solve complex problems by decomposing them into a sequence of simpler subproblems. Despite the significant gain in performance achieved via these protocols, the underlying mechanisms of stepwise inference have remained elusive. To address this, we propose to study autoregressive Transformer models on a synthetic task that embodies the multi-step nature of problems where stepwise inference is generally most useful. Specifically, we define a graph navigation problem wherein a model is tasked with traversing a path from a start to a goal node on the graph. Despite is simplicity, we find we can empirically reproduce and analyze several phenomena observed at scale: (i) the stepwise inference reasoning gap, the cause of which we find in the structure of the training data; (ii) a diversity-accuracy tradeoff in model generations as sampling temperature varies; (iii) a simplicity bias in the model's output; and (iv) compositional generalization and a primacy bias with in-context exemplars. Overall, our work introduces a grounded, synthetic framework for studying stepwise inference and offers mechanistic hypotheses that can lay the foundation for a deeper understanding of this phenomenon.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

We are born with the ability to learn concepts by comparing diverse observations. This helps us to understand the new world in a compositional manner and facilitates extrapolation, as objects naturally consist of multiple concepts. In this work, we argue that the cognitive mechanism of comparison, fundamental to human learning, is also vital for machines to recover true concepts underlying the data. This offers correctness guarantees for the field of concept learning, which, despite its impressive empirical successes, still lacks general theoretical support. Specifically, we aim to develop a theoretical framework for the identifiability of concepts with multiple classes of observations. We show that with sufficient diversity across classes, hidden concepts can be identified without assuming specific concept types, functional relations, or parametric generative models. Interestingly, even when conditions are not globally satisfied, we can still provide alternative guarantees for as many concepts as possible based on local comparisons, thereby extending the applicability of our theory to more flexible scenarios. Moreover, the hidden structure between classes and concepts can also be identified nonparametrically. We validate our theoretical results in both synthetic and real-world settings.

Prediction problems often admit competing models that perform almost equally well. This effect challenges key assumptions in machine learning when competing models assign conflicting predictions. In this paper, we define predictive multiplicity as the ability of a prediction problem to admit competing models with conflicting predictions. We introduce formal measures to evaluate the severity of predictive multiplicity and develop integer programming tools to compute them exactly for linear classification problems. We apply our tools to measure predictive multiplicity in recidivism prediction problems. Our results show that real-world datasets may admit competing models that assign wildly conflicting predictions, and motivate the need to measure and report predictive multiplicity in model development.

The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could advance Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons. We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step. Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how adjusting a specific hyperparameter will affect prunability remains elusive. To address this gap, we introduce a phenomenological model grounded in the statistical mechanics of learning. Our approach uses temperature-like and load-like parameters to model the impact of neural network (NN) training hyperparameters on pruning performance. A key empirical result we identify is a sharp transition phenomenon: depending on the value of a load-like parameter in the pruned model, increasing the value of a temperature-like parameter in the pre-pruned model may either enhance or impair subsequent pruning performance. Based on this transition, we build a three-regime model by taxonomizing the global structure of the pruned NN loss landscape. Our model reveals that the dichotomous effect of high temperature is associated with transitions between distinct types of global structures in the post-pruned model. Based on our results, we present three case-studies: 1) determining whether to increase or decrease a hyperparameter for improved pruning; 2) selecting the best model to prune from a family of models; and 3) tuning the hyperparameter of the Sharpness Aware Minimization method for better pruning performance.

As foundational models reshape scientific discovery, a bottleneck persists in dynamical system reconstruction (DSR): the ability to learn across system hierarchies. Many meta-learning approaches have been applied successfully to single systems, but falter when confronted with sparse, loosely related datasets requiring multiple hierarchies to be learned. Mixture of Experts (MoE) offers a natural paradigm to address these challenges. Despite their potential, we demonstrate that naive MoEs are inadequate for the nuanced demands of hierarchical DSR, largely due to their gradient descent-based gating update mechanism which leads to slow updates and conflicted routing during training. To overcome this limitation, we introduce MixER: Mixture of Expert Reconstructors, a novel sparse top-1 MoE layer employing a custom gating update algorithm based on K-means and least squares. Extensive experiments validate MixER's capabilities, demonstrating efficient training and scalability to systems of up to ten parametric ordinary differential equations. However, our layer underperforms state-of-the-art meta-learners in high-data regimes, particularly when each expert is constrained to process only a fraction of a dataset composed of highly related data points. Further analysis with synthetic and neuroscientific time series suggests that the quality of the contextual representations generated by MixER is closely linked to the presence of hierarchical structure in the data.

Large language models (LLMs) are trained to imitate humans to explain human decisions. However, do LLMs explain themselves? Can they help humans build mental models of how LLMs process different inputs? To answer these questions, we propose to evaluate counterfactual simulatability of natural language explanations: whether an explanation can enable humans to precisely infer the model's outputs on diverse counterfactuals of the explained input. For example, if a model answers "yes" to the input question "Can eagles fly?" with the explanation "all birds can fly", then humans would infer from the explanation that it would also answer "yes" to the counterfactual input "Can penguins fly?". If the explanation is precise, then the model's answer should match humans' expectations. We implemented two metrics based on counterfactual simulatability: precision and generality. We generated diverse counterfactuals automatically using LLMs. We then used these metrics to evaluate state-of-the-art LLMs (e.g., GPT-4) on two tasks: multi-hop factual reasoning and reward modeling. We found that LLM's explanations have low precision and that precision does not correlate with plausibility. Therefore, naively optimizing human approvals (e.g., RLHF) may not be a sufficient solution.

A prevailing narrative in LLM post-training holds that supervised finetuning (SFT) memorizes while reinforcement learning (RL) generalizes. We revisit this claim for reasoning SFT with long chain-of-thought (CoT) supervision and find that cross-domain generalization is not absent but conditional, jointly shaped by optimization dynamics, training data, and base-model capability. Some reported failures are under-optimization artifacts: cross-domain performance first degrades before recovering and improving with extended training (a dip-and-recovery pattern), so shorttraining checkpoints can underestimate generalization. Data quality and structure both matter: low-quality solutions broadly hurt generalization,while verified long-CoT traces yield consistent cross-domain gains. Model capability is essential: stronger models internalize transferable procedural patterns (e.g., backtracking) even from a toy arithmetic game, while weaker ones imitate surface verbosity. This generalization is asymmetric, however: reasoning improves while safety degrades, reframing the question from whether reasoning SFT generalizes to under what conditions and at what cost.

Meta-learning usually refers to a learning algorithm that learns from other learning algorithms. The problem of uncertainty in the predictions of neural networks shows that the world is only partially predictable and a learned neural network cannot generalize to its ever-changing surrounding environments. Therefore, the question is how a predictive model can represent multiple predictions simultaneously. We aim to provide a fundamental understanding of learning to learn in the contents of Decentralized Neural Networks (Decentralized NNs) and we believe this is one of the most important questions and prerequisites to building an autonomous intelligence machine. To this end, we shall demonstrate several pieces of evidence for tackling the problems above with Meta Learning in Decentralized NNs. In particular, we will present three different approaches to building such a decentralized learning system: (1) learning from many replica neural networks, (2) building the hierarchy of neural networks for different functions, and (3) leveraging different modality experts to learn cross-modal representations.

Causal inference, estimating causal effects from observational data, is a fundamental tool in many disciplines. Of particular importance across a variety of domains is the continuous treatment setting, where the variable of intervention has a continuous range. This setting is far less explored and represents a substantial shift from the binary treatment setting, with models needing to represent effects across a continuum of treatment values. In this paper, we present the first causal foundation model for the continuous treatment setting. Our model meta-learns the ability to predict causal effects across a wide variety of unseen tasks without additional training or fine-tuning. First, we design a novel prior over data-generating processes with continuous treatment variables in order to generate a rich causal training corpus. We then train a transformer to reconstruct individual treatment-response curves given only observational data, leveraging in-context learning to amortize expensive Bayesian posterior inference. Our model achieves state-of-the-art performance on individual treatment-response curve reconstruction tasks compared to causal models which are trained specifically for those tasks.

The objective of this study is to evaluate the potential for History Matching (HM) to tune a climate system with multi-scale dynamics. By considering a toy climate model, namely, the two-scale Lorenz96 model and producing experiments in perfect-model setting, we explore in detail how several built-in choices need to be carefully tested. We also demonstrate the importance of introducing physical expertise in the range of parameters, a priori to running HM. Finally we revisit a classical procedure in climate model tuning, that consists of tuning the slow and fast components separately. By doing so in the Lorenz96 model, we illustrate the non-uniqueness of plausible parameters and highlight the specificity of metrics emerging from the coupling. This paper contributes also to bridging the communities of uncertainty quantification, machine learning and climate modeling, by making connections between the terms used by each community for the same concept and presenting promising collaboration avenues that would benefit climate modeling research.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

A variety of recent papers discuss the application of Shapley values, a concept for explaining coalitional games, for feature attribution in machine learning. However, the correct way to connect a machine learning model to a coalitional game has been a source of controversy. The two main approaches that have been proposed differ in the way that they condition on known features, using either (1) an interventional or (2) an observational conditional expectation. While previous work has argued that one of the two approaches is preferable in general, we argue that the choice is application dependent. Furthermore, we argue that the choice comes down to whether it is desirable to be true to the model or true to the data. We use linear models to investigate this choice. After deriving an efficient method for calculating observational conditional expectation Shapley values for linear models, we investigate how correlation in simulated data impacts the convergence of observational conditional expectation Shapley values. Finally, we present two real data examples that we consider to be representative of possible use cases for feature attribution -- (1) credit risk modeling and (2) biological discovery. We show how a different choice of value function performs better in each scenario, and how possible attributions are impacted by modeling choices.

Temporal causal representation learning methods assume that causal mechanisms switch instantaneously between discrete domains, yet real-world systems often exhibit continuous mechanism transitions. For example, a vehicle's dynamics evolve gradually through a turning maneuver, and human gait shifts smoothly from walking to running. We formalize this setting by modeling transitional mechanisms as convex combinations of finitely many atomic mechanisms, governed by time-varying mixing coefficients. Our theoretical contributions establish that both the latent causal variables and the continuous mixing trajectory are jointly identifiable. We further propose TRACE, a Mixture-of-Experts framework where each expert learns one atomic mechanism during training, enabling recovery of mechanism trajectories at test time. This formulation generalizes to intermediate mechanism states never observed during training. Experiments on synthetic and real-world data demonstrate that TRACE recovers mixing trajectories with up to 0.99 correlation, substantially outperforming discrete-switching baselines.

Interactions among features are central to understanding the behavior of machine learning models. Recent research has made significant strides in detecting and quantifying feature interactions in single predictive models. However, we argue that the feature interactions extracted from a single pre-specified model may not be trustworthy since: a well-trained predictive model may not preserve the true feature interactions and there exist multiple well-performing predictive models that differ in feature interaction strengths. Thus, we recommend exploring feature interaction strengths in a model class of approximately equally accurate predictive models. In this work, we introduce the feature interaction score (FIS) in the context of a Rashomon set, representing a collection of models that achieve similar accuracy on a given task. We propose a general and practical algorithm to calculate the FIS in the model class. We demonstrate the properties of the FIS via synthetic data and draw connections to other areas of statistics. Additionally, we introduce a Halo plot for visualizing the feature interaction variance in high-dimensional space and a swarm plot for analyzing FIS in a Rashomon set. Experiments with recidivism prediction and image classification illustrate how feature interactions can vary dramatically in importance for similarly accurate predictive models. Our results suggest that the proposed FIS can provide valuable insights into the nature of feature interactions in machine learning models.

Large Language Models (LLMs) have shown exceptional results on current benchmarks when working individually. The advancement in their capabilities, along with a reduction in parameter size and inference times, has facilitated the use of these models as agents, enabling interactions among multiple models to execute complex tasks. Such collaborations offer several advantages, including the use of specialized models (e.g. coding), improved confidence through multiple computations, and enhanced divergent thinking, leading to more diverse outputs. Thus, the collaborative use of language models is expected to grow significantly in the coming years. In this work, we evaluate the behavior of a network of models collaborating through debate under the influence of an adversary. We introduce pertinent metrics to assess the adversary's effectiveness, focusing on system accuracy and model agreement. Our findings highlight the importance of a model's persuasive ability in influencing others. Additionally, we explore inference-time methods to generate more compelling arguments and evaluate the potential of prompt-based mitigation as a defensive strategy.

We introduce a framework based on bilevel programming that unifies gradient-based hyperparameter optimization and meta-learning. We show that an approximate version of the bilevel problem can be solved by taking into explicit account the optimization dynamics for the inner objective. Depending on the specific setting, the outer variables take either the meaning of hyperparameters in a supervised learning problem or parameters of a meta-learner. We provide sufficient conditions under which solutions of the approximate problem converge to those of the exact problem. We instantiate our approach for meta-learning in the case of deep learning where representation layers are treated as hyperparameters shared across a set of training episodes. In experiments, we confirm our theoretical findings, present encouraging results for few-shot learning and contrast the bilevel approach against classical approaches for learning-to-learn.

The Koopman operator provides a powerful framework for modeling dynamical systems and has attracted growing interest from the machine learning community. However, its infinite-dimensional nature makes identifying suitable finite-dimensional subspaces challenging, especially for deep architectures. We argue that these difficulties come from suboptimal representation learning, where latent variables fail to balance expressivity and simplicity. This tension is closely related to the information bottleneck (IB) dilemma: constructing compressed representations that are both compact and predictive. Rethinking Koopman learning through this lens, we demonstrate that latent mutual information promotes simplicity, yet an overemphasis on simplicity may cause latent space to collapse onto a few dominant modes. In contrast, expressiveness is sustained by the von Neumann entropy, which prevents such collapse and encourages mode diversity. This insight leads us to propose an information-theoretic Lagrangian formulation that explicitly balances this tradeoff. Furthermore, we propose a new algorithm based on the Lagrangian formulation that encourages both simplicity and expressiveness, leading to a stable and interpretable Koopman representation. Beyond quantitative evaluations, we further visualize the learned manifolds under our representations, observing empirical results consistent with our theoretical predictions. Finally, we validate our approach across a diverse range of dynamical systems, demonstrating improved performance over existing Koopman learning methods. The implementation is publicly available at https://github.com/Wenxuan52/InformationKoopman.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

Larger models learn tasks smaller models do not. What drives this phenomenon? We develop a simple phenomenological argument that power-law scaling already suggests that a larger model will be able to learn a part of the data distribution that a smaller model fails to learn, even with infinite training data. To validate this claim and identify its causes, we study the effects of model scaling on a synthetic setup consisting of a mixture of tasks that show monotonic scaling curves. The results point to a data-induced competition over resources (neurons). Specifically, smaller models allocate their neurons to high frequency or low complexity tasks, and so they learn solutions that perform poorly on rare and complex tasks. Moreover, this happens even when solutions capable of expressing the desired task exist. We then assess how a larger model circumvents this data-centric bottleneck, finding that it traces to a reduced interference mechanism: larger models can allocate enough resources to common tasks that the gradient updates for those tasks become weak, which means that they do not overwrite rare-task features as they slowly accumulate. Finally, to further validate these claims, we pretrain OLMo models (4M to 4B parameters) on novel tasks of varying frequency and complexity. The results mirror those from our synthetic data experiments: only the larger OLMo models learn the infrequent and complex tasks, and these larger models embed more task features in their representations and show less gradient interference between tasks. Overall, we offer a data-centric account of why larger models learn tasks that smaller models fail to. This helps explain why larger models are better in practice, and it can inform practical questions concerning model sizing and training data mixtures.

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, E_pi[ell(Y mid Gamma_pi(X))], which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length ell(Y mid X). This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as O(log n) with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows a+bln n (Qwen2-7B b approx 0.377, Llama-3.1-8B b approx 0.147); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by sim 0.13 per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

As machine learned models increase in complexity and expressive power, features of simpler models, such as intrinsic coefficient transparency and control over the shape of the modeled function are lost. On the one edge of the spectrum we have simple linear models that possess coefficient transparency, but have a limited expressive power. On the other edge we have neural networks, that have expressive power that improves with scaling, but are mostly opaque. In this work we develop the spectral neuron concept: a scalar model given by f(x)=λ_k (A_0 + A_1 x + ... + A_n x_n), with learned real symmetric matrices A_0, ..., A_n. The input enters the model through an affine matrix function, but the prediction is obtained by reading one of its eigenvalues. Thus, the model is nonlinear, but the source of nonlinearity is still mathematically explicit. This gives us a useful middle ground: the model can become more expressive as the matrix dimension grows, while retaining coefficient transparency through the learned matrices. For example, extremal eigenvalues yield convex or concave functions, semidefinite constraints on the coefficient matrices impose monotonicity, and the associated eigenspaces characterize local feature influence. We study coefficient transparency, feature-influence bounds, and shape-control properties of this model family, and then test whether it can be learned and scaled in practice. We develop a systematic study of this model family, bringing together spectral results from several mathematical literatures to characterize its expressivity, coefficient transparency, feature influence, and shape-control properties. Code available at https://github.com/alexshtf/spectral_neuron_paper.

With the sheer constant advancements raining down in the field of Artificial Intelligence, one particular possibility that may cross our mind is whether it is possible to model agents after humans and, in turn, use these agents to carry out synthetic interactions that predict their real counterparts, or even interactions at a larger scale such as groups or societies. In this paper, we test a more controlled version of this question through chess. We use 8 elite chess players, seal their direct pairwise games, learn each player independently using different methods, and then compose the resulting models on the withheld dyads. To evaluate the generated interactions, we use two measurements: opening-family total variation distance and win-draw-loss (WDL) total variation distance. M1 reduces WDL-TV while leaving opening-family TV largely unchanged, whereas M2 substantially reduces opening-family TV while having little effect on WDL-TV. An additional post-hoc method combining components of the other two retains improvements across both measurements. These results suggest that independently learned models can recover aspects of previously unseen interactions, and that recovery across different behavioural aspects need not be mutually exclusive.

Deep learning has recently revealed the existence of scaling laws, demonstrating that model performance follows predictable trends based on dataset and model sizes. Inspired by these findings and fascinating phenomena emerging in the over-parameterized regime, we examine a parallel direction: do similar scaling laws govern predictive uncertainties in deep learning? In identifiable parametric models, such scaling laws can be derived in a straightforward manner by treating model parameters in a Bayesian way. In this case, for example, we obtain O(1/N) contraction rates for epistemic uncertainty with respect to the number of data N. However, in over-parameterized models, these guarantees do not hold, leading to largely unexplored behaviors. In this work, we empirically show the existence of scaling laws associated with various measures of predictive uncertainty with respect to dataset and model sizes. Through experiments on vision and language tasks, we observe such scaling laws for in- and out-of-distribution predictive uncertainty estimated through popular approximate Bayesian inference and ensemble methods. Besides the elegance of scaling laws and the practical utility of extrapolating uncertainties to larger data or models, this work provides strong evidence to dispel recurring skepticism against Bayesian approaches: "In many applications of deep learning we have so much data available: what do we need Bayes for?". Our findings show that "so much data" is typically not enough to make epistemic uncertainty negligible.

Mixture of experts (MoE) are a popular class of statistical and machine learning models that have gained attention over the years due to their flexibility and efficiency. In this work, we consider Gaussian-gated localized MoE (GLoME) and block-diagonal covariance localized MoE (BLoME) regression models to present nonlinear relationships in heterogeneous data with potential hidden graph-structured interactions between high-dimensional predictors. These models pose difficult statistical estimation and model selection questions, both from a computational and theoretical perspective. This paper is devoted to the study of the problem of model selection among a collection of GLoME or BLoME models characterized by the number of mixture components, the complexity of Gaussian mean experts, and the hidden block-diagonal structures of the covariance matrices, in a penalized maximum likelihood estimation framework. In particular, we establish non-asymptotic risk bounds that take the form of weak oracle inequalities, provided that lower bounds for the penalties hold. The good empirical behavior of our models is then demonstrated on synthetic and real datasets.

Even though neural networks enjoy widespread use, they still struggle to learn the basic laws of physics. How might we endow them with better inductive biases? In this paper, we draw inspiration from Hamiltonian mechanics to train models that learn and respect exact conservation laws in an unsupervised manner. We evaluate our models on problems where conservation of energy is important, including the two-body problem and pixel observations of a pendulum. Our model trains faster and generalizes better than a regular neural network. An interesting side effect is that our model is perfectly reversible in time.

A complex system with cluttered observations may be a coupled mixture of multiple simple sub-systems corresponding to latent entities. Such sub-systems may hold distinct dynamics in the continuous-time domain; therein, complicated interactions between sub-systems also evolve over time. This setting is fairly common in the real world but has been less considered. In this paper, we propose a sequential learning approach under this setting by decoupling a complex system for handling irregularly sampled and cluttered sequential observations. Such decoupling brings about not only subsystems describing the dynamics of each latent entity but also a meta-system capturing the interaction between entities over time. Specifically, we argue that the meta-system evolving within a simplex is governed by projected differential equations (ProjDEs). We further analyze and provide neural-friendly projection operators in the context of Bregman divergence. Experimental results on synthetic and real-world datasets show the advantages of our approach when facing complex and cluttered sequential data compared to the state-of-the-art.

Machine learning models are vulnerable to adversarial perturbations, and a thought-provoking paper by Bubeck and Sellke has analyzed this phenomenon through the lens of over-parameterization: interpolating smoothly the data requires significantly more parameters than simply memorizing it. However, this "universal" law provides only a necessary condition for robustness, and it is unable to discriminate between models. In this paper, we address these gaps by focusing on empirical risk minimization in two prototypical settings, namely, random features and the neural tangent kernel (NTK). We prove that, for random features, the model is not robust for any degree of over-parameterization, even when the necessary condition coming from the universal law of robustness is satisfied. In contrast, for even activations, the NTK model meets the universal lower bound, and it is robust as soon as the necessary condition on over-parameterization is fulfilled. This also addresses a conjecture in prior work by Bubeck, Li and Nagaraj. Our analysis decouples the effect of the kernel of the model from an "interaction matrix", which describes the interaction with the test data and captures the effect of the activation. Our theoretical results are corroborated by numerical evidence on both synthetic and standard datasets (MNIST, CIFAR-10).

Modern machine learning requires system designers to specify aspects of the learning pipeline, such as losses, architectures, and optimizers. Meta-learning, or learning-to-learn, instead aims to learn those aspects, and promises to unlock greater capabilities with less manual effort. One particularly ambitious goal of meta-learning is to train general-purpose in-context learning algorithms from scratch, using only black-box models with minimal inductive bias. Such a model takes in training data, and produces test-set predictions across a wide range of problems, without any explicit definition of an inference model, training loss, or optimization algorithm. In this paper we show that Transformers and other black-box models can be meta-trained to act as general-purpose in-context learners. We characterize transitions between algorithms that generalize, algorithms that memorize, and algorithms that fail to meta-train at all, induced by changes in model size, number of tasks, and meta-optimization. We further show that the capabilities of meta-trained algorithms are bottlenecked by the accessible state size (memory) determining the next prediction, unlike standard models which are thought to be bottlenecked by parameter count. Finally, we propose practical interventions such as biasing the training distribution that improve the meta-training and meta-generalization of general-purpose in-context learning algorithms.

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

The guidance of scaling laws has increased the resource demands of modern large language models (LLMs), yet it remains questionable whether these models utilize resources effectively under a fixed budget. Previous research has proved superposition as a key contributor to loss. By leveraging the Neural Feature Ansatz, we extend superposition from parameter space to gradient space and define it as neural interaction. We find that under a fixed budget, good generalization is usually accompanied by efficient neural interactions, and the model can be placed in an efficient interaction interval by adjusting its depth-width ratio (R_{D/W}). In addition, as the budget scales up, the efficient interaction interval of the model remains relatively stable. By comparing existing small scale dense LLMs, we observe that models operating near this interval tend to perform better on the MMLU-Pro benchmark. Our findings reveal that the R_{D/W} influences resource utilization efficiency and thereby affects generalization, providing insights into model shape initialization and the understanding of model generalization mechanisms. Code for Neural Interaction Law is available at: https://anonymous.4open.science/r/Neural_Interaction_Law-D788