Test-time reinforcement learning generates multiple candidate answers via repeated rollouts and performs online updates using pseudo-labels constructed by majority voting. To reduce overhead and improve exploration, prior work introduces tree-structured rollouts, which share reasoning prefixes and branch at key nodes to improve sampling efficiency. However, this paradigm still faces two challenges: (1) high-entropy branching can trigger rollout collapse, where the branching budget concentrates on a few trajectories with consecutive high-entropy segments, rapidly reducing the number of effective branches; (2) early pseudo-labels are noisy and biased, which can induce self-reinforcing overfitting, causing the policy to sharpen prematurely and suppress exploration. To address these issues, we propose Entropy–Confidence Hybrid Group Relative Policy Optimization (ECHO). During rollout, ECHO jointly leverages local entropy and group-level confidence to adaptively control branch width, and further introduces online confidence-based pruning to terminate persistently low-confidence branches, avoiding high-entropy traps and mitigating collapse. During policy updates, ECHO employs confidence-adaptive clipping and an entropy–confidence hybrid advantage shaping approach to enhance training robustness and mitigate early-stage bias. Experiments demonstrate that ECHO achieves consistent gains on multiple mathematical and visual reasoning benchmarks, and generalizes more effectively under a limited rollout budget.
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Spiking Neural Networks (SNNs) offer low-power, brain-inspired computation, but Transformer-based SNNs face deployment challenges on neuromorphic hardware due to complex operations and high communication overhead. We propose hardware-efficient attention mechanisms, \textbf{Simplified Spiking Attention (SSA)} and \textbf{Ultra-Simplified Spiking Attention (USSA)}, which replace matrix multiplications with Hadamard products and remove multi-head attention, scaling, and patching. We theoretically show that double masking is redundant and early-spiking gating preserves richer temporal information than late-spiking. On the CIFAR‑10, CIFAR‑100, and DVS‑Gesture datasets, SSA achieves accuracies of 96.38\%, 79.45\%, and 97.56\%, respectively, outperforming baseline Transformer‑SNNs by up to +1.73\%, while reducing computational complexity from $\mathcal{O}(N^2D)$ to $\mathcal{O}(ND)$ and communication complexity from $\mathcal{O}(N^2)$ to $\mathcal{O}(ND)$. USSA further compresses communication complexity to $\mathcal{O}(N)$ with only marginal accuracy loss.
Applications · Time Series
Context-aided forecasting (CAF) holds promise for integrating domain knowledge and forward-looking information, enabling AI systems to surpass traditional statistical methods. However, recent empirical studies reveal a puzzling gap: multimodal models often fail to outperform their unimodal counterparts. We hypothesize that this underperformance stems from poor context quality in existing datasets, as verification is challenging. To address these limitations, we introduce a semi-synthetic data augmentation method that generates contexts both descriptive of temporal dynamics and verifiably complementary to numerical histories. This approach enables massive-scale dataset creation, resulting in CAF-7M, a corpus of 7 million context-augmented time series windows, including a rigorously verified test set. We demonstrate that semi-synthetic pre-training transfers effectively to real-world evaluation, and show clear evidence of context utilization. Our results suggest that dataset quality, rather than architectural limitations, has been the primary bottleneck in context-aided forecasting.
Deep Learning · Large Language Models
Reasoning-capable large language models (LLMs) have recently been adopted as automated judges, but their benefits and costs in LLM-as-a-Judge settings remain unclear. Through controlled comparisons between reasoning and non-reasoning judges, we show that explicit reasoning substantially improves judgment accuracy on tasks requiring structured verification (e.g., math and coding), while offering limited or even negative gains on simpler evaluations and incurring significantly higher computational cost. These findings motivate that reasoning should be used selectively rather than universally, with awareness of possible distribution shift. We propose a Robust Adaptive Cost-Efficient Router (RACER), which dynamically selects between reasoning and non-reasoning judges under a fixed budget by formulating routing as a constrained distributionally robust optimization problem. RACER explicitly accounts for distribution shift via a KL-divergence uncertainty set, admits an efficient primal–dual algorithm, and enjoys theoretical guarantees including uniqueness of the optimal policy and linear convergence. Extensive experiments show that RACER achieves superior accuracy–cost trade-offs under distribution shift.
Deep Learning · Generative Models and Autoencoders
Controllable generation with discrete diffusion models is often hindered by high computational overhead or the need for retraining. In this paper, we present Gradient-Informed Logit Correction (GILC), a plug-and-play framework that efficiently estimates guidance signals by repurposing the pretrained denoising network as a variational proxy. To circumvent the gradient instability inherent in high-dimensional discrete spaces, we introduce a Jacobian-free mechanism that directly corrects the clean prediction logits, facilitating stable and effective guidance. Our method accommodates both differentiable and non-differentiable reward functions. Extensive experiments across DNA, protein sequence, and molecular generation tasks demonstrate that GILC achieves state-of-the-art performance without additional training, frequently outperforming fine-tuning approaches.
Three-dimensional (3D) shape classification plays a central role in computer vision and computer-aided design (CAD), underpinning applications in intelligent manufacturing, automated inspection, and digital engineering. Despite recent progress with 3D CNNs and graph-based approaches, existing methods often overlook the geometric-topological regularities and symmetry principles intrinsic to CAD boundary representations (B-reps). To address this challenge, we introduce EquiCAD, a symmetry-aware learning framework that integrates equivariant representations with graph-based reasoning. By leveraging group-theoretic decomposition of curve and surface descriptors, EquiCAD enforces consistent $SO(3)/O(3)$-equivariance while preserving rich geometric details. The model further exploits hierarchical message passing to capture interactions between local features and global structure. Experimental results across multiple datasets, including SolidLetters, Parts, the Machining Feature benchmark, and our newly constructed Features dataset, demonstrate substantial improvements over prior state-of-the-art approaches, particularly on industrially relevant shapes with fine-grained attributes. These findings highlight the value of symmetry-aware modeling for robust and generalizable 3D shape analysis.
Applications · Chemistry, Physics, and Earth Sciences
Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their ability to perform effective logic decision-making, leading to a black-box process. Building on this, we propose Retro-Expert, an interpretable retrosynthesis framework that performs collaborative reasoning by combining the complementary reasoning strengths of Large Language Models and specialized models via reinforcement learning. It outputs natural language explanations grounded in chemical logic through three components: (1) specialized models analyze the product to construct high-quality chemical decision space, (2) LLM-driven critical reasoning to generate predictions and corresponding interpretable reasoning path, and (3) reinforcement learning optimizing interpretable decision policy. Experiments show that Retro-Expert not only surpasses both LLM-based and specialized models across different metrics but also provides expert-aligned explanations that bridge the gap between AI predictions and actionable chemical insights.
Spectral clustering, a widely-used technique for graph-based data partitioning, faces a severe computational bottleneck due to its $O(n^{3})$ time complexity. While anchor-based approximations reduce the complexity to $O(nm^{2})$ ($m \ll n$), they often yield degenerate solutions in the absence of explicit cluster-size control. To address this limitation, we propose \textbf{SC-FAGC (Size-Constrained Fast Anchor Graph Clustering)}, a unified formulation that integrates entropy regularization and bilateral cardinality constraints within an anchor-based spectral clustering framework. Our model simultaneously promotes cohesive clusters and enforces soft lower and upper bounds on cluster sizes, thus avoiding trivial or highly unbalanced partitions. To solve the resulting non-convex optimization problem efficiently, we develop an \textbf{Iteratively Re-weighted (IRW)} optimization scheme, which sequentially linearizes the objective and solves each subproblem via a \textbf{Double-Bounded Optimal Transport (DB-OT)} solver based on the \textbf{Sinkhorn--Knopp} algorithm. This approach guarantees convergence while maintaining scalability. Extensive experiments on benchmark datasets demonstrate that SC-FAGC consistently achieves state-of-the-art performance in terms of accuracy, purity, and recall, while strictly satisfying the prescribed cluster-size constraints. Thus the proposed method offers a principled and scalable solution for large-scale graph clustering with controllable partition structure.
The trustworthiness of evaluation is critical to reliable model comparison and deployment in Video Anomaly Understanding (VAU). However, existing metrics are sensitive to expression styles and normal content, and this field lacks a diagnostic benchmark to validate metric validity and robustness. To bridge this gap, we propose: (1) a Class-Guided Chain-of-Evaluation (CG-CoE) metric, which structures assessment by extracting anomalous events and matching them under a class-specific semantic tolerance boundary, thereby decoupling anomaly semantics from descriptive style; and (2) an anomaly-focused meta-evaluation benchmark with two subsets: Anomalous Event-level Annotations (AEA) for measuring the validity of reflecting VAU models’ anomaly understanding ability and Controlled Variant Pairs (CVP) with fixed anomalies for quantifying robustness to stylistic perturbations. Extensive experiments demonstrate that CG-CoE achieves SOTA validity and robustness.
Applications · Computer Vision
Autofocus for spike cameras is challenging because their sparse binary measurements do not provide reliable instantaneous gradients, and noise or illumination drift often breaks the unimodal assumptions behind conventional focus measures. We show that during a focus sweep, the stable sensor-observable cue is a persistent migration of spectral energy in the frequency domain: energy shifts outward toward higher frequencies when approaching focus and recedes under renewed defocus. Building on this observation, we propose CEN (Centroid-based Energy Navigation), a frequency-domain autofocus method that measures spectral migration via a bounded spectral centroid computed on accumulated spike blocks, without image reconstruction or explicit edge extraction. To handle multi-peak and irregular responses in real scenes, CEN further performs structure-consistent response identification, selecting the frequency bound whose curve exhibits a clear, localized, interior extremum, followed by robust peak localization using a weighted near-maximum centroid. Experiments on spike-camera dataset demonstrate that CEN achieves the best overall accuracy and response discriminability across diverse scenes, motion types, and illumination variation patterns.
High dynamic range novel view synthesis (HDR-NVS) remains challenged by geometric artifacts and radiometric distortions under multi-exposure conditions, primarily due to existing methods ignoring exposure and over-relying on color cues. Inspired by the integrated processing of color and structure of the human visual system (HVS), we propose Expo-GS, a novel framework that decomposes HDR-NVS into three interpretable components, namely, Irradiance Field Training, Geometry Field Training, and Interactive Joint Training. Central to Expo-GS is the exposure-aware signed distance function (Expo-SDF), which dynamically reweights geometric supervision via localized exposure reliability estimation, suppressing noisy gradients from unstable regions while enhancing structure learning in well-exposed areas. Building on this, we design an interactive optimization strategy that synchronizes Gaussian primitive growth and pruning with evolving Expo-SDF cues, enabling exposure-aware density control and eliminating hallucinated structures near exposure transitions. Experiments show that Expo-GS significantly outperforms prior methods on both synthetic and real-world datasets. It achieves a peak PSNR of 39.06 dB under HDR settings and up to 41.38 dB in the LDR-OE configuration, excelling in preserving high-frequency textures and maintaining structural consistency.
Reinforcement Learning · Everything Else
The planning horizon in a Markov Decision Process (MDP) determines how far into the future an agent reasons. In practice, shorter horizons are commonly associated with policies that exhibit simpler or more interpretable decision-making behavior. In this paper, we establish a formal connection between environmental stochasticity and planning horizon in MDPs. We show that for broad classes of transition noise, solving a noisy MDP can be formally related to solving a noise-free MDP with a shorter effective discount factor, leading to identical optimal policies in some cases and near-optimal ones in others. We further characterize settings in which this correspondence breaks down, clarifying when horizon-based interpretations of noise are not valid. These results, which are supported by both theory and experiments, also give some insight into the common practice of using smaller discount factors for reinforcement learning than what can be justified by typical, grounded interpretations of a discount factor, such as inflation or the probability of catastrophic failure.
Social Aspects · Accountability, Transparency, and Interpretability
Real-world machine learning (ML) pipelines rarely produce a single model; instead, they produce a Rashomon set of many near-optimal ones. We show that this multiplicity reshapes key aspects of trustworthiness. At the individual-model level, sparse interpretable models tend to preserve privacy but are fragile to adversarial attacks. In contrast, the diversity within a large Rashomon set enables reactive robustness: even when an attack compromises one model, others often remain accurate. Rashomon sets are also stable under small distribution shifts. However, this same diversity increases information leakage, as disclosing more near-optimal models provides an attacker with progressively richer views of the training data. Through theoretical analysis and empirical studies, we characterize this robustness–privacy trade-off and highlight the dual role of Rashomon sets as both a resource and a risk for trustworthy ML.
We introduce physics-as-representation, a learning paradigm that encodes physical structure and geometric laws into visual representations, enabling models to see the unseen—the underlying 3D geometry and motion dynamics not apparent in raw pixels. We instantiate this paradigm in gaze perception by proposing SG-Gaze, a framework that learns a Structurally and Geometrically Consistent Representation (SGR) through dual-branch adversarial learning. An analytical branch embeds appearance features onto a spherical manifold aligned with gaze geodesics, while a model-guided branch reconstructs the 3D eyeball with weak 2D edge supervision. We further introduce View-Consistent Regularization, which augments SGR learning with synthetic view perturbations and enforces rotation-equivariant consistency across gaze vectors and structural projections, eliminating the need for multi-view calibration or explicit 3D labels. Extensive experiments across 12 challenging cross-domain transfers demonstrate that SG-Gaze achieves state-of-the-art accuracy and strong generalization. Our work highlights that enforcing structural and geometric consistency with equivariant regularization serves as effective inductive biases for interpretable and generalizable representation learning—a step toward machines that perceive the world not only from pixels, but from physics.
Applications · Chemistry, Physics, and Earth Sciences
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to generating a single conformation. However, the conformational landscape of a molecule determines its observable properties and how tightly it is able to bind to a given protein target. By generating a representative set of low-energy conformers, we can more directly assess these properties and potentially improve the ability to generate molecules with desired thermodynamic observables. Towards this aim, we propose \textit{FlexiFlow}, a novel architecture that extends flow-matching models, allowing for the joint sampling of molecules along with multiple conformations while preserving both equivariance and permutation invariance. We demonstrate the effectiveness of our approach on the QM9 and GEOM Drugs datasets, achieving state-of-the-art results in molecular generation tasks. Our results show that FlexiFlow can generate valid, unstrained, unique, and novel molecules with high fidelity to the training data distribution, while also capturing the conformational diversity of molecules. Moreover, we show that our model can generate conformational ensembles that provide similar coverage to state-of-the-art physics-based methods at a fraction of the inference time. Finally, FlexiFlow can be successfully transferred to the protein-conditioned ligand generation task, even when the dataset contains only static pockets without accompanying conformations.
We present \texttt{TimeAutoDiff}, a unified latent-diffusion framework that addresses four fundamental time-series tasks—unconditional generation, missing-data imputation, forecasting, and time-varying-metadata conditional generation—within a single model that natively handles heterogeneous features (continuous, binary, and categorical). We unify these tasks through a simple masked-modeling strategy: a binary mask specifies which time feature cells are observed and which must be generated. To make this work on mixed data types, we pair a lightweight variational autoencoder (i.e., VAE)—which maps continuous, categorical, and binary variables into a continuous latent sequence—with a diffusion model that learns dynamics in that latent space, avoiding separate likelihoods for each data type while still capturing temporal and cross-feature structure.Two design choices give \texttt{TimeAutoDiff} clear speed and scalability advantages. First, the diffusion process samples a single latent trajectory for the full time horizon rather than denoising one timestep at a time; this whole-sequence sampling drastically reduces reverse-diffusion calls and yields an order-of-magnitude throughput gain. Second, the VAE compresses along the feature axis, so very wide tables are modeled in a lower-dimensional latent space, further reducing computational load. Empirical evaluation demonstrates that \texttt{TimeAutoDiff} matches or surpasses strong baselines in synthetic sequence fidelity (discriminative, temporal-correlation, and predictive metrics) and consistently lowers MAE/MSE for imputation and forecasting tasks. Time-varying metadata conditioning unlocks real-world scenario exploration: by editing metadata sequences, practitioners can generate coherent families of counterfactual trajectories that track intended directional changes, preserve cross-feature dependencies, and remain conditionally calibrated—making "what-if" analysis practical. Our ablation studies confirm that performance is impacted by key architectural choices, such as the VAE's continuous feature encoding and specific components of the DDPM denoiser. Furthermore, a distance-to-closest-record (DCR) audit demonstrates that the model achieves generalization with limited memorization given enough dataset. Code implementations of \texttt{TimeAutoDiff} are provided in https://github.com/namjoonsuh/TimeAutoDiff.
Social Aspects · Accountability, Transparency, and Interpretability
Despite the proliferation of Explainable AI (XAI) techniques—from feature attributions to sparse autoencoders—explanations rarely influence real-world workflows. In practice, they are often generated and discarded without guiding meaningful action. This gap reflects foundational shortcomings: research has not yet established methodologies for integrating explanations into end-to-end, human-in-the-loop systems. This position paper argues that the machine learning community must pivot from ad-hoc XAI methods toward addressing foundational \& structural challenges, including unclear problem formulations, underspecified evaluation objectives, and the absence of pipelines for explanation-driven feedback. We support this claim through an analysis of recent ICML, NeurIPS, and ICLR papers and a survey of XAI practitioners, revealing recurring issues that limit cumulative progress. We conclude by outlining a practical checklist designed to shift XAI toward a more human-centered, action-oriented paradigm. By emphasizing foundational clarity over the development of ad-hoc methods, we hope to provide a roadmap for integrating explanations into actionable, feedback-driven AI systems.
Reinforcement Learning · Everything Else
Integrating graph knowledge into Large Language Models (LLMs) via passive representation faces critical bottlenecks: limited context windows, unreliable numerical computation, and structural hallucinations. To solve this, we propose **GRASP** (Graph Reasoning via Agentic Solving and Probing), shifting the paradigm from passive ingestion to proactive agentic exploration. By interleaving Neighbor Retrieval for on-demand probing with Code Interpreter as a deterministic solver, GRASP enables LLMs to autonomously navigate and compute over complex topologies. We employ a staged reinforcement learning strategy (GRPO) that transitions from visible tuning to a structure-blind environment, forcing the agent to develop genuine topological awareness. Evaluated on multi-domain graph reasoning benchmarks, our 4B model achieves a 53.06\% average performance boost, surpassing SOTA baselines like DeepSeek-V3.2 and successfully generalizing to unseen tasks, with high potential for tackling sampling on million-node graphs and solving Hard-level LeetCode graph problems.
Deep Learning · Foundation Models
Relational Databases (RDBs) are the backbone of modern business, yet they have missed the Foundation Model revolution. Unlike text or images, high-quality RDB data is private and scarce, rendering the standard approach of ``pre-training on the internet'' infeasible. Consequently, existing solutions typically rely on limited real-world datasets, requiring costly fine-tuning to achieve viable performance. To overcome this data scarcity, we introduce RDB-PFN, the first foundation model for databases trained purely on synthetic data. Drawing inspiration from Prior-Data Fitted Networks (PFNs) where synthetic data generated from Structural Causal Models (SCMs) enables reasoning on i.i.d. single tables, we construct a novel Relational Prior Generator to create an infinite stream of random, complex, and diverse database schemas from scratch. By pre-training on a large-scale curriculum of over 2 million synthetic single-table and relational tasks, RDB-PFN learns to adapt to any new database instantly via genuine In-Context Learning. Experiments demonstrate that RDB-PFN outperforms both fine-tuned Graph Foundation Models and state-of-the-art Single-Table Foundation Models on real-world benchmarks. Notably, these results are achieved using a naive model architecture, proving that a rigorously defined synthetic generator is all you need to solve relational reasoning.
Reinforcement Learning · Everything Else
In real-world scenarios, data collection for reinforcement learning (RL) is often constrained by safety concerns and high costs, resulting in limited data availability. Diffusion models (DMs) have recently demonstrated remarkable capabilities in capturing complex distributions, making data augmentation a promising approach. However, existing DM-based data augmentation methods still suffer from the limited quality of synthesized data for downstream RL tasks. To overcome this limitation, we propose a novel method called episodic memory-guided controllable experience synthesizer (EMCES). EMCES incorporates an episodic memory-based controllable DM with informative yet concise conditions constructed by episodic memory (EM). To guide the synthesis toward high-quality data, we propose an EM-prioritized condition sampling strategy that leverages EM-based temporal-difference errors to focus generation on data most helpful for RL. Furthermore, we introduce a hashing-based state representation for EM to improve its efficiency and further boost the quality of synthetic data. To the best of our knowledge, EMCES is the first work to incorporate EM into controllable DMs and to leverage EM for guiding data synthesis in RL. Experimental results across multiple environments demonstrate that EMCES significantly improves the quality of the synthetic data, thereby improving the performance of several state-of-the-art RL algorithms.