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General Machine Learning · Sequential, Network, and Time Series Modeling

Haruka Ezoe, Hiroki Matsumoto, Ryohei Hisano

Dynamic relational data arise in many machine learning applications, yet their evolving structure poses challenges for learning representations that remain consistent and interpretable over time. A common approach is to learn time varying node embeddings, whose usefulness depends on well defined stability properties across nodes and across time. We introduce Unfolded Laplacian Spectral Embedding (ULSE), a principled extension of unfolded adjacency spectral embedding to normalized Laplacian operators, a setting where stability guarantees have remained out of reach. We prove that ULSE satisfies both cross-sectional and longitudinal stability under a dynamic stochastic block model. Moreover, the Laplacian formulation yields a dynamic Cheeger-type inequality linking the spectrum of the unfolded normalized Laplacian to worst case conductance over time, providing structural insight into the embeddings. Empirical results on synthetic and real world dynamic networks validate the theory.

Reinforcement Learning · Everything Else

Yiming Fei, Ziming Wang, Rui Yan, Huajin Tang

Bottleneck states, which connect distinct regions of the state space, provide a principled and interpretable basis for constructing temporal abstractions in Hierarchical Reinforcement Learning (HRL). However, existing bottleneck identification methods primarily rely on topological analysis of the state-transition graph, limiting their scalability to high-dimensional or continuous domains. To address this challenge, we introduce Value Power Strength (VPS), a value function-based metric inspired by the analogy between the Bellman equation and Kirchhoff’s current law, to quantify bottleneck property via the diffusion of reward in Markov Decision Processes (MDPs). VPS is estimated efficiently using value functions learned from random reward signals and captures reward diffusion bottlenecks in both discrete and continuous state spaces. Leveraging VPS, we design options that guide agents toward or away from bottleneck regions. Experimental results on classic tabular domains, MiniGrid, and Atari 2600 games demonstrate that the VPS-based framework discovers semantically meaningful subgoals and substantially improves exploration efficiency.

Social Aspects · Accountability, Transparency, and Interpretability

Yilin Zhang, Cai Xu, You Wu, Ziyu Guan, Wei Zhao

Real-world deployments inevitably encounter distribution shifts, rendering the confidence estimates of deep neural networks highly unreliable, posing severe risks in safety-critical applications. Existing methods improve calibration via training-time regularization or post-hoc adjustment, but often rely on access to (or simulation of) target domains, limiting practicality. We propose Frequency-aware Gradient Rectification (FGR), a target-agnostic training framework for robust calibration. From a frequency perspective, FGR applies low-pass filtering to a subset of training images to diminish spurious high-frequency cues and encourage the learning of domain-invariant features. However, the associated information loss can degrade In-Distribution (ID) calibration. To resolve this trade-off, FGR treats ID calibration as a hard constraint and rectifies conflicting parameter updates via geometric projection. This ensures a first-order non-increase in the ID calibration objective without introducing additional weighting hyperparameters. Extensive experiments on synthetic, real-world, and semantic shift datasets demonstrate that FGR significantly improves calibration under diverse shifts while preserving ID performance, and it remains compatible with post-hoc calibration methods.

Deep Learning · Generative Models and Autoencoders

Paul Saegert, Ullrich Koethe

Symbolic Regression (SR) aims to discover interpretable analytical expressions that accurately describe observed data. Amortized SR promises to be much more efficient than the predominant genetic programming SR methods, but currently struggles to scale to realistic scientific complexity. We find that the central obstacle is the *simplification bottleneck*, i.e. its inability to quickly reduce equivalent expressions to a concise normalized form. Amortized SR has addressed this by general-purpose Computer Algebra Systems (CAS) like SymPy, but the high computational cost severely limits training and inference speed. We propose **SimpliPy**, a rule-based simplification engine achieving a 100-fold speed-up over SymPy at comparable quality. This enables substantial improvements in amortized SR, including scalability to much larger training sets, more efficient use of the per-expression token budget, and systematic test-set decontamination with respect to equivalent training expressions. We demonstrate these advantages in our **Flash-ANSR** framework, which achieves much better accuracy than amortized baselines (NeSymReS, E2E) on the FastSRB benchmark. Moreover, it performs on par with state-of-the-art direct optimization (PySR) while recovering more concise instead of more complex expressions with increasing inference budget.

Applications · Neuroscience, Cognitive Science

Jinhan Liu, Mahsa Shoaran

Affective and cognitive disorders manifest as distributed, time-varying brain network dynamics across regions, channels, and time, challenging robust representation learning from EEG/sEEG for clinical diagnosis. We propose **RECTOR** (Masked **Re**gion–**C**hannel–**T**emp**or**al Modeling), an end-to-end self-supervised framework that unifies joint region-channel-temporal representation learning beyond fixed anatomical priors. At its core, **RECTOR-SA** is a hierarchical, block-sparse self-attention induced by Adaptive Functional Partitioning that evolves region structures from static anatomical definitions to adaptive functional regions. The self-supervision is driven by **Masked Topology and Representation Learning**, which jointly optimizes three complementary objectives: Masked Predictive Modeling, Topological Structure Modeling, and Cross-View Consistency. Across diverse benchmarks, RECTOR sets a new state-of-the-art in EEG emotion recognition and sEEG task-engagement classification. Crucially, its strong robustness to missing channels and cross-montage generalization underscores its potential for large-scale pre-training on heterogeneous EEG/sEEG, providing interpretable insights at both region and channel levels.

Deep Learning · Everything Else

Ittai Rubinstein, Samuel Hopkins

Data attribution estimates how a trained model would change if a subset of training points were removed, and is a central primitive for tasks such as interpretability, data valuation, and machine unlearning. Despite its widespread use, our theoretical understanding of key data attribution methods -- Influence Functions (IF) and a single Newton Step (NS) -- remains limited: existing guarantees heavily rely on *global* strong convexity and yield bounds with pessimistic dependence on the parameter dimension $d$ and the number of removed samples $k$. We give a new analysis of IF and NS for convex ERM that replaces global assumptions with *local* conditions: it suffices that the loss is strongly convex and sufficiently smooth only in a neighborhood of the first Newton step. As a concrete validation, we analyze logistic regression with Gaussian features and show that our bounds capture the correct scaling up to polylogarithmic factors, yielding matching upper and lower bounds and explaining observed regimes in which NS is markedly more accurate than IF, thereby resolving open questions raised by (Koh et al., 2019).

Social Aspects · Accountability, Transparency, and Interpretability

Silpa Vadakkeeveetil Sreelatha, Dan Wang, Serge Belongie, Muhammad Awais, Anjan Dutta

Text-to-image diffusion models achieve impressive generation quality but inherit and amplify training-data biases, skewing coverage of semantic attributes. Prior work addresses this in two ways. Closed-set approaches mitigate biases in predefined fairness categories (e.g., gender, race), assuming socially salient minority attributes are known a priori. Open-set approaches frame the task as bias identification, highlighting majority attributes that dominate outputs. Both overlook a complementary task: uncovering rare or minority features underrepresented in the data distribution (social, cultural, or stylistic) yet still encoded in model representations. We introduce RAIGen, the first framework, to our knowledge, for unsupervised rare-attribute discovery in diffusion models. RAIGen leverages Matryoshka Sparse Autoencoders and a novel minority metric combining neuron activation frequency with semantic distinctiveness to identify interpretable neurons whose top-activating images reveal underrepresented attributes. Experiments show RAIGen discovers attributes beyond fixed fairness categories in Stable Diffusion, scales to larger models such as SDXL, supports systematic auditing across architectures, and enables targeted amplification of rare attributes during generation.

Deep Learning · Self-Supervised Learning

Maedeh Zarvandi, Michael Timothy, Theresa Wasserer, Debarghya Ghoshdastidar

Self-supervised learning (SSL) effectively learns representations from massive unlabeled data, yet the resulting models typically operate as black boxes, necessitating domain-specific post-hoc explanations. We introduce KREPES, a unified framework that learns inherently interpretable representations for arbitrary SSL objectives, including SimCLR, BYOL, VICReg. By bridging empirical neural tangent kernel approximations of neural networks with the Representer Theorem for kernels, we express the learned latent space directly via "Representer Landmarks", which are the representations of influential unlabeled training examples. We introduce two novel metrics, "Sample-Specific Influence Score" and "Conceptual Influence Profile", to quantify the transparency of the learned representations. KREPES enables direct audit of the latent space without supervision, for example, revealing an algorithmic bias in the Adult-1M dataset where SSL uses demographic proxies for income. Finally, to ensure scalability to SSL benchmarks with 1M+ samples (ImageNet-1K, Adult-1M), KREPES introduces a novel Nyström approximation-based optimization of any non-convex SSL objective.

Social Aspects · Alignment

Wonduk Seo, Wonseok Choi, Junseo Koh, Juhyeon Lee, Hyunjin An, Minhyeong Yu, Jian Park, Qingshan Zhou, Seunghyun lee, Yi Bu

Large Language Models (LLMs) increasingly support culturally sensitive decision making, yet often exhibit misalignment due to skewed pretraining data and the absence of structured value representations. Existing methods can steer outputs, but often lack demographic grounding and treat values as independent, unstructured signals, reducing consistency and interpretability. We propose OG-MAR, an Ontology-Guided Multi-Agent Reasoning framework. OG-MAR summarizes respondent-specific values from the World Values Survey (WVS) and constructs a global cultural ontology by eliciting relations over a fixed taxonomy via competency questions. At inference time, it retrieves ontology-consistent relations and demographically similar profiles to instantiate multiple value-persona agents, whose outputs are synthesized by a judgment agent that enforces ontology consistency and demographic proximity. Experiments on regional social-survey benchmarks across four LLM backbones show that OG-MAR improves cultural alignment and robustness over competitive baselines, while producing more transparent reasoning traces.

Deep Learning · Self-Supervised Learning

Ziwei Li, Shuzi Niu, Tao Yuan, Huiyuan Li

The performance of sparse direct solvers is fundamentally governed by fill-in, i.e. new nonzero entries arising from the LU factorization of a sparse matrix, as they dictate memory footprint and subsequent computation time. For decades, a variety of graph-theoretic algorithms have aimed to minimize fill-in, a problem known to be both NP-hard and critically important. While recent deep learning methods, optimizing surrogate fill-in objectives, show empirical promise and can outperform classical algorithms on certain matrices, they offer limited interpretability into the underlying mechanism of fill-in generation. To address this, we propose a novel reordering approach, Causal Triplet Structure Learning (CTS), which is grounded in the Fill-Path Theorem and reduces arbitrary-length fill-paths to length-two candidate triplets, identifies the causal structures that trigger fill-in, and intervenes to block their formation. Empirically, we design a multigrid-style GAT with KAN activations to learn vertex embeddings and introduce a causal triplet loss that discourages such structures during training. Experiments on the SuiteSparse Matrix Collection demonstrate that our method reduces fill-in by 6$\times$, leading to 12$\times$ speedup in factorization time compared to state-of-the-art methods on Chemical Process Simulation and Computational Fluid Dynamics matrices.

Applications · Computer Vision

Hao-Xuan Ma, Jin-Fei Qi, YiCheng Xiao, Han-Jia Ye

Multimodal large language models (MLLMs) have recently made strong progress in vision-language reasoning, yet their performance often degrades as generations grow longer. A key factor is that they frequently lose track of earlier visual evidence and intermediate constraints under a monolithic growing context. Inspired by how humans separately recall what they see and what they infer when solving complex tasks, we propose DLMR, a parameter-efficient mechanism that equips MLLMs with dual latent memories: a visual memory that compresses image evidence and a reasoning memory that tracks intermediate conclusions and constraints. A router then dynamically decides which memory and how much to reuse during inference, preserving visual grounding while maintaining coherent long-horizon reasoning. DLMR is trained in three stages from latent memory construction to selective router learning while keeping the base MLLM frozen, yielding substantial gains on both general and reasoning benchmarks with only a small number of additional trainable parameters. Further analyses reveal interpretable, state-dependent routing in which the visual and reasoning memories specialize as intended, and demonstrate that this design reduces redundant decoding and improves token efficiency over long generations.

Applications · Time Series

Valentina Kuskova, Dmitry Zaytsev, Michael Coppedge

Causal discovery in time series is increasingly performed using nonlinear machine-learning models, yet the resulting causal relationships are almost always summarized by scalar edge scores. We argue that this practice obscures the true object learned by nonlinear autoregressive models: function-valued causal influence. In such models, each directed relationship corresponds not to a single weight or coefficient, but to a state-dependent function whose effect varies across regimes, magnitudes, and contexts of the system. In this paper, we formalize function-valued causal influence in nonlinear multivariate time series and show that common scalar summaries, such as aggregated contribution magnitudes, constitute severe information bottlenecks. Using Neural Additive Vector Autoregression as a representative architecture, we demonstrate that edges with indistinguishable scalar causal scores can exhibit qualitatively different functional behaviors, including monotonic, thresholded, saturating, and sign-changing effects. These differences explain persistent discrepancies between causal score magnitude, interpretability, and predictive relevance that cannot be resolved by significance testing alone. We present a general framework for extracting and visualizing causal response functions from neural autoregressive models using learned contribution tensors and local attribution methods. Through controlled synthetic systems and an applied case study of democratic development, we show how function-valued analysis reveals regime-specific and asymmetric causal structure that is systematically missed by coefficient-centric or score-centric approaches. Our results suggest that meaningful interpretation of nonlinear causal time-series models requires moving beyond scalar causal scores toward explicit analysis of causal response functions. This reframing clarifies the representational content of modern causal discovery methods and provides a foundation for more faithful interpretation of complex dynamical systems.

Deep Learning · Theory

Adam Shai, Loren Amdahl-Culleton, Casper Christensen, Henry R Bigelow, Fernando Rosas, Alexander Boyd, Eric Alt, Kyle Ray, Paul Riechers

Transformers pretrained via next token prediction learn to factor their world into parts, representing these factors in orthogonal subspaces of the residual stream. We formalize two representational hypotheses: (1) a representation in the product space of all factors, whose dimension grows exponentially with the number of parts, or (2) a factored representation in orthogonal subspaces, whose dimension grows linearly. Both track context-induced uncertainty over the latent parts, but the factored representation sacrifices fidelity when factors are not conditionally independent. We derive precise predictions about the geometric structure of activations for each, including the number of subspaces, their dimensionality, and the arrangement of context embeddings within them. We test between these hypotheses on transformers trained on synthetic processes with known latent structure. When factors are conditionally independent, models learn factored representations; when noise or dependencies break this structure, models gradually expand their effective dimensionality over training to recover fidelity. This provides a principled explanation for why transformers decompose the world into parts, and suggests that interpretable low dimensional structure may persist even in models trained on complex data.

Theory · Reinforcement Learning and Planning

Viktor Stein, Adwait Datar, Nihat Ay

Kullback-Leibler divergence (KL) regularization is widely used in reinforcement learning, but it becomes infinite under support mismatch and can degenerate in low-noise limits. Utilizing a unified information-geometric framework we introduce (Kalman)-Wasserstein-based KL analogues by replacing the Fisher–Rao geometry in the dynamical formulation of the KL with transport-based geometries, and we derive closed-form values for common distribution families. These divergences remain finite under support mismatch and yield a geometric interpretation of regularization heuristics used in Kalman ensemble methods. We demonstrate the utility of these divergences in KL-regularized optimal control. In the fully tractable setting of linear time-invariant systems with Gaussian process noise, the classical KL reduces to a quadratic control penalty that becomes singular as process noise vanishes. Our variants remove this singularity and yield well-posed problems. On a double integrator and a cart-pole example, the resulting controls outperform KL-based regularization.

Deep Learning · Large Language Models

Xufei Lv, Kehai Chen, Haoyuan Sun, Xuefeng Bai, Min zhang, Houde Liu

Alignment of large language models (LLMs) with human values has recently garnered significant attention, with prominent examples including the canonical yet costly Reinforcement Learning from Human Feedback (RLHF) and the simple Direct Preference Optimization (DPO). In this work, we demonstrate that both RLHF and DPO can be interpreted from the perspective of mutual information (MI) maximization, uncovering a profound connection to contrastive learning. Within this framework, both RLHF and DPO can be interpreted as methods that performing contrastive learning based on the positive and negative samples derived from base model, leveraging the Donsker–Varadhan (DV) lower bound on MI (equivalently, the MINE estimator). Such paradigm further illuminates why RLHF may not intrinsically incentivize reasoning capacities in LLMs beyond what is already present in the base model. Building on the perspective, we replace the DV/MINE bound with the Jensen–Shannon (JS) MI estimator and propose the Mutual Information Optimization (MIO). Comprehensive theoretical analysis and extensive empirical evaluations demonstrate that MIO mitigates the late-stage decline in chosen-likelihood observed in DPO, achieving competitive or superior performance across various challenging reasoning and mathematical benchmarks

Deep Learning · Generative Models and Autoencoders

Riccardo De Santi, Malte Franke, Ya-Ping Hsieh, Andreas Krause

Recent progress in large-scale flow and diffusion models raised two fundamental algorithmic challenges: $(i)$ control-based reward adaptation of pre-trained flows, and $(ii)$ integration of multiple models, i.e., flow merging. While current approaches address them separately, we introduce a unifying probability-space framework that subsumes both as limit cases, and enables *reward-guided flow merging*, allowing principled, task-aware combination of multiple pre-trained flows (e.g., merging priors while maximizing drug-discovery utilities). Our formulation renders possible to express a rich family of *operators over generative models densities*, including intersection (e.g., to enforce safety), union (e.g., to compose diverse models), interpolation (e.g., for discovery), their reward-guided counterparts, as well as complex logical expressions via *generative circuits*. Next, we introduce Reward-Guided Flow Merging (RFM), a mirror-descent scheme that reduces reward-guided flow merging to a sequence of standard fine-tuning problems. Then, we provide first-of-their-kind theoretical guarantees for reward-guided and *pure* flow merging via RFM. Ultimately, we showcase the capabilities of the proposed method on illustrative settings providing visually interpretable insights, and apply our method to high-dimensional de-novo molecular design and low-energy conformer generation.

Applications · Robotics

Sizhe Zhao, Shengping Zhang, Shuo Yang, Weiyu Zhao, Shuigen Wang, Xiangyang Ji

Existing embodied control research demonstrates remarkable performance improvements by scaling training data and model size. We instead explore inference-time strategy as an alternative axis. Non-deterministic generative models, such as diffusion and autoregressive models, have been widely adopted in the field of embodied control. However, the single-shot inference paradigm limits their performance. In this paper, we propose \textbf{TapSampling}, a plug-and-play framework for inference-time sampling. First, we introduce an Action-VAE to represent actions in a low-dimensional latent space. The Action-VAE maps initial actions from policies into a compressed posterior distribution, from which an arbitrary number of latent samples can be drawn and decoded into candidate actions that approximately follow the true action distribution. Second, we formulate action verification as task-progress outcome prediction and train the verifier by leveraging the intrinsic sequential information of robotic datasets. The predicted scores have clear semantic grounding, enabling interpretable action selection. Furthermore, TapSampling is a policy-agnostic framework. Extensive experiments in both simulated and real-world environments demonstrate that our method effectively improves multiple generalist policies substantially without further finetuning the policy models.

Social Aspects · Accountability, Transparency, and Interpretability

Keying Kuang, Iain Carmichael, Elizabeth Purdom

Saliency maps are widely used to interpret image classification models and build trust in their predictions; however, their reliability remains a central concern, as randomized networks can produce saliency maps that closely resemble those of trained models. We identify a previously underappreciated architectural contributor to this phenomenon: a *center-focused saliency bias* induced by common convolutional design choices. Through controlled ablations, we show that this bias arises from architectural components such as zero padding and receptive field growth, and persists even in randomly initialized convolutional neural networks (CNNs) and under randomized inputs. In contrast, this behavior is largely absent in non-convolutional architectures such as Vision Transformers (ViTs) and multilayer perceptrons (MLPs). To investigate the interaction between architectural priors and learning, we introduce a corner-shift benchmark and a Center-Shift Index that quantify how saliency redistributes under object relocation. We show that training can partially shift saliency toward object regions, while randomized models remain dominated by architectural priors, helping explain the previously observed similarity between trained and random saliency maps and clarify how architectural priors can confound standard saliency evaluations.

Deep Learning · Large Language Models

Victor Letzelter, Hugo Malard, Mathieu Fontaine, Gaël Richard, Slim Essid, Andrei Bursuc, Patrick Perez

We propose LoRA-MCL, a training scheme that extends next-token prediction in language models with a method designed to decode diverse, plausible sentence continuations at inference time. Traditional language modeling is an intrinsically ill-posed problem: given a context, multiple ``futures'' may be equally plausible. Our approach leverages Multiple Choice Learning (MCL) and the Winner-Takes-All loss to efficiently handle ambiguity through Low-Rank Adaptation. We provide a theoretical interpretation of applying MCL to language modeling, assuming the data is generated from a mixture of distributions. We illustrate the proposed approach using mixtures of Markov chains. We then demonstrate with experiments on visual and audio captioning, as well as machine translation, that our method achieves high diversity and relevance in generated outputs.

General Machine Learning · Transfer, Multitask and Meta-learning

Yuxiang Luo, Haonan Long, Chen Wang, Qiqi Duan, Xiaotian Lin, Yanwei XU, Yuyu Luo, Weikai Yang, Nan Tang

Fine-tuning large language models (LLMs) is compute-intensive and error-prone: model performance depends sensitively on data quality and hyperparameter choices, and naïve runs can even degrade model performance. This raises a fundamental question: Can we predict fine-tuning performance before training begins? We present TuneAhead, a lightweight framework for pre-hoc prediction of fine-tuning performance. TuneAhead encodes each fine-tuning run as a meta-feature vector that combines static dataset descriptors with dynamic probe features from a short simulated run. A gradient-boosting predictor maps these features to performance predictions, while SHAP-based attributions provide interpretable diagnostics that reveal which specific features are driving performance. Across 1,300+ fine-tuning runs on Qwen2.5-7B-Instruct, TuneAhead consistently outperforms strong baselines such as ProxyLM and Early-Stop Extrapolation. On a held-out test set of 370 runs, by defining ‘success’ as exceeding a performance threshold, it accurately predicted 89.4% of successful runs (110/123) and 91.0% of failure runs (225/247), enabling practitioners to proactively avoid costly unsuccessful runs before training begins. This leads to computational savings of 58.4% in total.