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Applications · Health / Medicine

Yiqi Su, Ray Lee, Jiaming Cui, Naren Ramakrishnan

Epidemiological forecasting from surveillance data is a hard problem and hybridizing mechanistic compartmental models with neural models is a natural direction. The mechanistic structure helps keep trajectories epidemiologically plausible, while neural components can capture non-stationary, data-adaptive effects. In practice, however, many seemingly straightforward couplings fail under partial observability and continually shifting transmission dynamics driven by behavior, waning immunity, seasonality, and interventions. We catalog these failure modes and show that robust performance requires making non-stationarity explicit: we extract multi-scale structure from the observed infection series and use it as an interpretable control signal for a controlled neural ODE coupled to an epidemiological model. Concretely, we decompose infections into trend, seasonal, and residual components and use these signals to drive continuous-time latent dynamics while jointly forecasting and inferring time-varying transmission, recovery, and immunity-loss rates. Across seasonal and non-seasonal settings—including early outbreaks and multi-wave regimes—our approach reduces long-horizon RMSE by 15–35%, improves peak timing error by 1–3 weeks, and lowers peak magnitude bias by up to 30% relative strong time-series, neural ODE, and hybrid baselines, without relying on auxiliary covariates.

Deep Learning · Large Language Models

Mingda Li, Rundong Lv, Xinyu Li, Weinan Zhang, Ting Liu

Uncertainty quantification (UQ) is an important technique for ensuring the trustworthiness of LLMs, given their tendency to hallucinate. Existing state-of-the-art UQ approaches for free-form generation rely heavily on sampling, which incurs high computational cost and variance. In this work, we propose the first gradient-based UQ method for free-form generation, SemGrad, which is sampling-free and computationally efficient. Unlike prior gradient-based methods developed for classification tasks that operates in parameter space, we propose to consider gradients in semantic space. Our method builds on the key intuition that a confident LLM should maintain stable output distributions under semantically equivalent input perturbations. We interpret the stability as the gradients in semantic space and introduce a Semantic Preservation Score (SPS) to identify embeddings that best capture semantics, with respect to which gradients are computed. We further propose HybridGrad, which combines the strengths of SemGrad and parameter gradients. Experiments demonstrate that both of our methods provide efficient and effective uncertainty estimates, achieving superior performance than state-of-the-art methods, particularly in settings with multiple valid responses.

Social Aspects · Accountability, Transparency, and Interpretability

Zakk Heile, Hayden McTavish, Varun Babbar, Margo Seltzer, Cynthia Rudin

Standard machine learning pipelines often admit many near-optimal models. These “Rashomon sets” pose a range of challenges and opportunities for uncertainty-aware, robust decision making. They allow users to incorporate domain knowledge and preferences that would otherwise be difficult to specify directly in an objective, and they quantify diversity among valid models for a given training dataset and objective function. However, computation of Rashomon sets, even for simple, interpretable model classes such as sparse decision trees, continues to require immense memory and runtime resources. We present PRAXIS, an algorithm to approximate this Rashomon set with orders of magnitude improvement in runtime and memory usage. We validate that PRAXIS regularly recovers almost all of the full Rashomon set. PRAXIS allows researchers and practitioners to scalably model the Rashomon set for real-world datasets.

Social Aspects · Accountability, Transparency, and Interpretability

Yixiao Wang, Hayden McTavish, Varun Babbar, Margo Seltzer, Cynthia Rudin

Regression trees are among the most interpretable yet expressive model classes in machine learning. Historically, greedy induction has been the dominant approach for constructing well-performing regression trees. While optimal methods based on dynamic programming and branch-and-bound exist, they are computationally prohibitive for general linear regression trees, despite often achieving substantially better performance than greedy approaches. Recent work has shown that specialized lookahead strategies can dramatically improve runtime while maintaining near-optimal performance, primarily in classification settings. In this work, we develop a novel algorithm for near-optimal, sparse, piecewise linear regression trees that combines a lookahead-style search strategy with efficient rank-one Cholesky updates of the Gram matrix. We demonstrate, both theoretically and empirically, that our method achieves a favorable trade-off between computational efficiency, predictive accuracy, and sparsity, and scales significantly better than the current state of the art.

Social Aspects · Accountability, Transparency, and Interpretability

Siddharth Boppana, Annabel Ma, Max Loeffler, Raphaël Sarfati, Eric Bigelow, Atticus Geiger, Jack Merullo, Owen Lewis

Do the chains of thought (CoT) of reasoning Large Language Models (LLMs) reflect their internal computation? In this paper, we provide evidence of \textit{performative} CoT, where a model becomes strongly confident in its final answer, but continues generating excess tokens without revealing its internal belief. Our analysis compares activation probing of the model's final answer and early forced answering to a CoT monitor across two large reasoning models (DeepSeek-R1 671B \& GPT-OSS 120B). We observe difficulty-specific differences for these methods: the gap between the expressed CoT and the model's internal belief is larger for MMLU-Redux questions that are easier and recall-based, and is smaller on more difficult multihop GPQA-Diamond questions. We also study certain inflection points within individual reasoning traces, finding that they correspond to updates in probe confidence. Finally, we leverage our probes to enable confidence-based early exit from CoT that saves up to 80\% of tokens on MMLU and 30\% of tokens on GPQA while maintaining similar accuracy. This work provides nuance to discussions on CoT faithfulness, and establishes attention probing as an efficient method for detecting performative reasoning and for adaptive computation in reasoning LLMs.

Social Aspects · Accountability, Transparency, and Interpretability

Joshua Tan, Nicholas Vincent, Katherine Elkins, Magnus Sahlgren, Joseph Low, David Pham, Sampo Pyysalo, Jenia Jitsev

Open source projects have made incredible progress in producing widely usable machine learning models and systems, but open source alone will face challenges in fully democratizing access to AI. Unlike previous generations of open source software, open source and open weight AI models require substantial resources to activate and maintain—e.g., data and compute for pre-training, post-training, and deployment—which only a few actors can currently provide. This position paper argues that open source AI must be complemented by public AI: infrastructure and institutions that ensure models are accessible, sustainable, and governed in the public interest. To achieve the full promise of AI models as prosocial public goods, we need to build public infrastructure to power and deliver open source software and models.

General Machine Learning · Evaluation

Fredrik Carlsson, Dan Ward, Joseph Ortiz, Fangyu Liu, Joakim Nivre

As the reasoning capabilities of Large Language Models (LLMs) expand, evaluating true inductive generalization on entirely unseen data becomes increasingly challenging. To this end, we introduce a modular in-context learning evaluation framework, that is scalable and extendable across its separate modules. This is based upon the notion of synthetic scenarios with controllable complexity across three independent axes: \\ \textbf{1)} the logic of the underlying data distribution (UDD) \textbf{2)} their projection into diverse representations, and \textbf{3)} the interaction dynamic determining how the model accesses and explores the data. For these scenarios, the model is tasked to perform in-context scientific discovery and produce an interpretable theory in natural language that explains the observations. In a separate conversation, the model is then tasked to convert this generated theory into executable code, which can be programmatically compared against the underlying data distribution. Using this modular framework we produce an initial suite of 600 diverse scenarios that we use to evaluate and analyze various state-of-the-art LLMs. Although these experiments show that Gemini 3.0 Pro achieves the best overall score, each model performs the best at different tasks. For example: GPT 5.2 is the clear winner on pure symbolic data, Claude Opus 4.5 is the best at working with files, Gemini is the strongest model for the non-dynamic scenarios, and Grok 4.1 is the strongest model when UDD complexity scales. Furthermore, all models struggle with active exploration and are seemingly incapable of identifying informative data points, resulting in less efficient exploration than a random baseline. This highlights the room for improvement state-of-the-art LLMs have, even without further scaling of the complexity of the benchmark.

Applications · Computer Vision

Lancheng Gao, Ziheng Jia, Zixuan Xing, Wei Sun, Huiyu Duan, Guangtao Zhai, Xiongkuo Min

Understanding the multi-dimensional attributes and intensity nuances of image-evoked emotions is pivotal for advancing machine empathy and empowering diverse human-computer interaction applications. However, existing models are still limited to coarse-grained emotion perception or deficient reasoning capabilities. To bridge this gap, we introduce **EEmoDB**, the largest image-evoked emotion understanding dataset to date. It features $5$ analysis dimensions spanning $5$ distinct task categories, facilitating comprehensive interpretation. Specifically, we compile $1.2M$ question-answering (QA) pairs (EEmoDB-QA) from $125k$ images via automated generation, alongside a $36k$ dataset (EEmoDB-Assess) curated from $25k$ images for fine-grained assessment. Furthermore, we propose **EEmo-Logic**, an **all-in-one** multimodal large language model (MLLM) developed via instruction fine-tuning and task-customized group relative preference optimization (GRPO) with novel reward design. Extensive experiments demonstrate that EEmo-Logic achieves robust performance in in-domain and cross-domain datasets, excelling in emotion QA and fine-grained assessment. The code is available at [https://anonymous.4open.science/r/EEmoLogic](https://anonymous.4open.science/r/EEmoLogic).

General Machine Learning · Transfer, Multitask and Meta-learning

Siru Jiang, Jian Liang, Ran He, Tieniu Tan

Test-time adaptation (TTA) has emerged as a popular paradigm for improving the performance of vision–language models (e.g., CLIP) on downstream tasks. Among existing CLIP-based TTA methods, Test-Time Prompt Tuning (TPT) is a pioneering work that optimizes textual prompts using multiple test-time augmentations and remains a strong baseline to date. In this work, we revisit TPT and reveal that its optimization can be interpreted as implicitly learning from self-generated pseudo labels. Building on this perspective, we propose a unified self-ensembling framework **USE** that jointly refines the optimization and inference stages. During optimization, we introduce a simple yet effective self-ensembling **SE** strategy that emphasizes the test image itself over its augmented views adaptively to obtain more reliable pseudo labels. To fully exploit the potential of augmentation, we further apply the same strategy at inference time, unifying the objectives of both stages. Notably, **SE** can also act as a lightweight training-free TTA method. Extensive experiments across multiple datasets demonstrate that **SE** and **USE** outperform their counterparts, respectively. Furthermore, **SE** yields consistent performance improvements when integrated with existing TTA methods.

Deep Learning · Foundation Models

Gerardo Pastrana, Sina Pakazad, Henrik Ohlsson, Utsav Dutta

Traditional time series models are often task-specific and rely heavily on manual feature engineering. While Transformer-based architectures have revolutionized sequence modeling in language and vision, their potential for general-purpose time series representation learning remains underexplored, particularly for heterogeneous sensor data. We introduce CHARM (Channel-Aware Representation Model), a model designed to improve representations for multivariate time series by incorporating channel-level textual descriptions into its architecture. This allows the model to leverage contextual information associated with individual sensors while remaining invariant to channel order. CHARM is trained using a Joint Embedding Predictive Architecture (JEPA) with a novel loss that promotes informative and temporally stable embeddings. We find that CHARM’s latent-space prediction encourages robustness to sensor-level noise and supports learning underlying temporal structure. In addition, the description-aware gating mechanism provides a degree of interpretability through learned inter-channel relationships. Across a range of downstream tasks—including univariate and multivariate anomaly detection, classification, and short- and long-term forecasting—the learned embeddings achieve strong performance using only a lightweight linear probe.

Applications · Chemistry, Physics, and Earth Sciences

Zhihao LI, Yu Feng, Zhilu Lai, Wei Wang

Learning PDE dynamics for fluids increasingly relies on neural operators and Transformer-based models, yet these approaches often lack interpretability and struggle with localized, high-frequency structures while incurring quadratic cost in spatial samples. We propose to represent fields with a \emph{Gaussian basis}, where learned atoms carry explicit geometry (centers, anisotropic scales, weights) and form a compact, mesh-agnostic, directly visualizable state. Building on this representation, we introduce a \emph{Gaussian Particle Operator} that acts \emph{in modal space}: learned \emph{Gaussian modal windows} perform a Petrov--Galerkin measurement, a \emph{PG Gaussian Attention} effects global cross-scale coupling. This basis-to-basis design is resolution-agnostic and achieves near-linear complexity in $N$ for fixed modal budget, supporting irregular geometries and seamless 2D$\to$3D extension. On standard PDE benchmarks and real datasets, our method attains state-of-the-art–competitive accuracy while providing intrinsic interpretability.

General Machine Learning · Representation Learning

Hengzhe Zhang, Qi Chen, Bing Xue, Wolfgang Banzhaf, Mengjie Zhang

Existing symbolic regression approaches primarily focus on learning explicit input-output mappings, often neglecting relational structures among data instances. This paper introduces Contrastive Symbolic Regression (CSR), a feature-construction-based symbolic regression approach that integrates evolutionary feature construction with contrastive learning to shape a representation space where geometric proximity reflects similarity in the target space. CSR employs a contrastive objective that optimizes a linear transformation of constructed features, with a closed-form solution for aligning the feature space with the target space. The constructed features are applied to K-nearest neighbor regression, where we propose an efficient leave-one-out cross-validation (LOOCV) method to address standard LOOCV's computational expense, along with a linear-rank weighted K-nearest neighbor variant for adaptive selection of the neighborhood size and faithful assessment of representation quality during evolution. A determinantal point process-based ensemble selection mechanism further enhances robustness by jointly considering model quality and diversity. Extensive experiments on 58 real-world regression datasets demonstrate that CSR consistently surpasses both traditional symbolic regression and modern machine learning counterparts, highlighting CSR as a promising direction for interpretable and effective regression modeling.

Applications · Health / Medicine

Wenkang Jiang, Yuhang Liu, Yichao Cai, Erdun Gao, Jiayi Dong, Ehsan Abbasnejad, Lina Yao, Javen Qinfeng Shi

Single-cell perturbation modeling is fundamental for understanding and predicting cellular responses to genetic perturbations. However, existing approaches, from causal representation learning to foundation models, often struggle with an overlooked challenge: gene expression is dominated by perturbation-invariant information, while perturbation-specific signals are intrinsically sparse. As a result, learned representations either entangle invariant and perturbation-specific information, leading to spurious and non-generalizable predictors, or suppress perturbation-specific signals altogether, rendering them ineffective for prediction. To address this, we propose PerturbedVAE, a general framework designed to resolve this signal imbalance. The framework explicitly separates perturbation-specific information from dominant invariant structure and recovers causal representations to effectively utilize such information for prediction. We further provide an identifiability analysis that characterizes the conditions under which sparse perturbation effects can be reliably recovered, thereby clarifying how the framework can be concretely specified under such conditions. Empirically, PerturbedVAE achieves state-of-the-art performance on a widely used benchmark across multiple evaluation settings, yielding significant gains on out-of-distribution combinatorial predictions and uncovering interpretable perturbation-response programs.

General Machine Learning · Representation Learning

Alvaro Lopez Pellicer, Eoin M Kenny, Simran Lamba, Shubham Sharma, Plamen Angelov, Saumitra Mishra

Most multimodal learning assumes redundant views (such as image–caption pairs), yet many applications require combining complementary modalities that provide distinct evidence (such as an X-ray and medical history). We term this setting *Complementary Multimodal Classification* (CMC). In CMC, existing explainable-by-design methods often force an accuracy–interpretability trade-off because single shared similarity metrics fail under asymmetric, class-conditional evidence. To address this, we propose Coherent Alignment of Multimodal Prototypes (CAMP). CAMP enforces coherent multimodal reasoning by aligning class-wise evidence via optimal transport and imposing geometric constraints to counter modality dominance and representation collapse. We provide theoretical guarantees showing that these mechanisms eliminate such degeneracies without restricting expressivity. Empirically, across 17 public CMC datasets, CAMP matches or exceeds large ($>$100M parameter) AutoML baselines with fewer than 1M trainable parameters, and when fine-tuned end-to-end it achieves state-of-the-art performance. To the best of our knowledge, this work is the first modality-agnostic prototype-learning framework designed for complementary multimodal tasks.

Social Aspects · Accountability, Transparency, and Interpretability

Yael Konforti, Mateo Espinosa Zarlenga, Elaf Almahmoud, Mateja Jamnik

Despite strong average-case performance, deep learning models often exhibit systematic errors on specific population groups, known as *error slices*. Identifying these groups and the root causes of their failures is critical for model debugging and bias mitigation. However, existing error Slice Discovery Methods (SDMs) typically generate explanations disconnected from the model's inference process, thus only approximating the underlying error source and may be inaccurate. We address this limitation by leveraging Concept Bottleneck Models (CBMs), whose predictions are directly dependent on human-understandable semantic concepts. Since downstream task failures in CBMs commonly arise from concept mispredictions, concept representations provide a strong candidate for error slice identification, offering fine-grained explanations directly linked to the error source. Building on this insight, we introduce *CB-SLICE*, a concept-based SDM that groups samples with shared concept prediction failures and identifies the keyword-concepts most responsible for each slice’s failure-mode. Across multiple benchmarks, we show that CB-SLICE outperforms state-of-the-art methods in uncovering well-known biases while providing richer and more faithful explanations of model errors.

Deep Learning · Large Language Models

Hyunjin Cho, Youngji Roh, Jaehyung Kim

As large language models are increasingly deployed in high-stakes settings, there is a growing need for tools that audit not only model outputs but also the internal computations that produce them. Circuit analysis is a central approach in mechanistic interpretability, but it is typically target-conditioned, explaining a single prompt paired with a chosen completion. This target-conditioned setup obscures mechanistic heterogeneity and hinders scalable discovery. We introduce distribution-level unsupervised feature discovery, which discovers interpretable clusters across a prompt’s continuation distribution and provides a knob to trade off semantic granularity against mechanistic specificity, without manual target selection. Our method samples continuations, represents each with (i) a semantic embedding and (ii) a mechanistic signature derived from sparse feature attributions, and clusters them via a rate–distortion objective that trades off semantic coherence and mechanistic consistency. We also show that our method has cluster-level causality, which validates the discovery of cluster-level mechanistic representation. Overall, our approach complements circuit analysis and behavioral evaluation by providing a scalable, unsupervised audit of the mechanisms underlying a model’s continuation distribution.

Jianhui Chen, Yuzhang Luo, Liangming Pan

Mechanistic Interpretability has successfully identified functional circuits in Large Language Models (LLMs), yet their causal origins in the training data remain poorly understood. We bridge this gap by introducing **Mechanistic Data Attribution (MDA)**, a scalable framework that traces the formation of specific interpretable units back to training samples using Influence Functions. Through extensive pre-training experiments on the Pythia family, we causally validate that removing a small fraction of high-influence samples significantly hinders the emergence of targeted heads, whereas augmenting them accelerates formation—effects that random interventions fail to replicate. Leveraging MDA, we reveal that highly repetitive structural data—such as LaTeX and HTML—acts as a "catalyst" that significantly accelerates the emergence of induction heads. Furthermore, we observe that interventions targeting induction head formation induce a concurrent change in the model’s in-context learning (ICL) capability. This provides direct causal evidence for the long-standing hypothesis regarding the functional link between induction heads and ICL. Finally, we propose a mechanistic data augmentation pipeline that builds upon these insights to consistently accelerate mechanistic convergence across diverse model scales, offering a principled methodology for understanding and steering the fine-grained development of LLM behaviors.

Adam Karvonen, James Chua, Clément Dumas, Kit Fraser-Taliente, Subhash Kantamneni, Julian Minder, Euan Ong, Arnab Sen Sharma, Daniel Wen, Owain Evans 等

Large language model (LLM) activations are notoriously difficult to understand, with most existing techniques using complex, specialized methods for interpreting them. Recent work has proposed a simpler approach known as LatentQA: training LLMs to directly accept LLM activations as inputs and answer arbitrary questions about them in natural language. However, prior work has focused on narrow task settings for both training and evaluation. In this paper, we instead take a generalist perspective. We evaluate LatentQA-trained models, which we call Activation Oracles (AOs), in far out-of-distribution settings and examine how performance scales with training data diversity. We find that AOs can recover information fine-tuned into a model (e.g., biographical knowledge or malign propensities) that does not appear in the input text, despite never being trained with activations from a fine-tuned model. Our main evaluations are four downstream tasks where we can compare to prior white- and black-box techniques. We find that even narrowly-trained LatentQA models can generalize well, and that adding additional training datasets (such as classification tasks and a self-supervised context prediction task) yields consistent further improvements. Our best AOs match or exceed white-box baselines on all four tasks and the best overall baseline on 3 of 4. These results suggest that diversified training to answer natural-language queries imparts a general capability to verbalize information about LLM activations.

Applications · Computer Vision

Abhishek Pratap Singh, Vaibhav Singh, Deepak Kumar, Balasubramanian Raman

Group Emotion Recognition (GER) is crucial for understanding social dynamics, ranging from interpreting intimate conversations to evaluating crowd behavior in large-scale surveillance scenarios. While current AI models can analyze these scenes, they often act as black boxes that take shortcuts. Instead of focusing on how people are actually behaving, these models often get distracted by the background environment, leading to inaccurate results. To bridge this gap, we introduce VIBE (Variational Inference for Behavioral Emotion), a kinematics-aware framework that integrates audio, video, and text modalities through causal structuring. Unlike standard models that simply mix data together, VIBE utilizes mathematical constraints to filter out background noise and isolate the genuine emotions of the people involved. This purified representation enables our model to focus exclusively on the sociological mechanics of the crowd, dynamically modulating neural attention based on raw physical synchrony. Simultaneously, we align visual dynamics with human interpretability by projecting latent representations into a semantically structured space informed by textual descriptions. Comprehensive experiments demonstrate that VIBE consistently outperforms state-of-the-art methods. Code will be made publicly available upon acceptance.

Deep Learning · Theory

Minh Hai Nguyen, Quoc Bao, Edouard Pauwels, Pierre Weiss

Supervised convolutional neural networks (CNNs) are widely used to solve imaging inverse problems, achieving state-of-the-art performance in numerous applications. However, despite their empirical success, these methods are poorly understood from a theoretical perspective and often treated as black boxes. To bridge this gap, we analyze trained neural networks through the lens of the Minimum Mean Square Error (MMSE) estimator, incorporating functional constraints that capture two fundamental inductive biases of CNNs: translation equivariance and locality via finite receptive fields. Under the empirical training distribution, we derive an analytic, interpretable, and tractable formula for this constrained variant, termed Local-Equivariant MMSE (LE-MMSE). Through extensive numerical experiments across various inverse problems (denoising, inpainting, deconvolution), datasets (FFHQ, CIFAR-10, FashionMNIST), and architectures (U-Net, ResNet, PatchMLP), we demonstrate that our theory matches the neural networks outputs (PSNR $\gtrsim25$ dB). Furthermore, we provide insights into the differences between *physics-aware* and *physics-agnostic* estimators, the impact of high-density regions in the training (patch) distribution, and the influence of other factors (dataset size, patch size, *etc*).