论文检索

General Machine Learning · Representation Learning

Cindy Zhang, Elif Ertekin, Peter Orbanz, Ryan P Adams

Incorporating known symmetries in data into machine learning models has consistently improved predictive accuracy, robustness, and generalization. However, achieving exact invariance to specific symmetries typically requires designing bespoke architectures for each group of symmetries, limiting scalability and preventing knowledge transfer across related symmetries. In the case of the space groups—symmetries critical to modeling crystalline solids in materials science and condensed matter physics—this challenge is particularly salient as there are 230 such groups in three dimensions. In this work we present a new approach to crystallographic symmetries by developing a single machine learning architecture that is capable of adapting its weights automatically to enforce invariance to any input space group. Our approach is based on constructing symmetry-adapted Fourier bases through an explicit characterization of constraints that group operations impose on Fourier coefficients. Encoding these constraints into a neural network layer enables weight sharing across different space groups, allowing the model to leverage structural similarities between groups and overcome data sparsity when limited measurements are available for specific groups. We demonstrate the effectiveness of this approach in achieving competitive performance on material property prediction tasks and performing zero-shot learning to generalize to unseen groups.

Chentao Cao, Xiaojun Xu, Bo Han, Hang Li

Content Warning: This paper contains examples with harmful content, and the constructed dataset includes samples that may be considered offensive. As large language models (LLMs) continue to advance in capabilities, ensuring their safety against jailbreak attacks remains a critical challenge. In this paper, we introduce a novel safety alignment approach called Answer-Then-Check, which enhances LLM robustness against malicious prompts by applying thinking ability to mitigate jailbreaking problems before producing a final answer to the user. Our method enables models to answer the question in their thoughts directly and then critically evaluate its safety before deciding whether to provide it. To implement this approach, we construct the Reasoned Safety Alignment (ReSA) dataset, comprising 80K samples that teach models to reason through direct responses and then analyze their safety. Experimental results demonstrate that our approach achieves the Pareto frontier with superior safety capability while decreasing over-refusal rates. Notably, the fine-tuned model maintains general reasoning capabilities on benchmarks like MMLU, MATH500, and HumanEval. Besides, our method equips models with the ability to perform safe completion, while post-hoc detection methods can only directly reject sensitive, harmful queries (e.g., self-harm). Our results show that inference-time strategies alone are insufficient, highlighting the necessity of safety training, and we find even $500$ samples can yield performance comparable to the entire dataset, suggesting a promising path for data-efficient safety alignment. The dataset is publicly available at: https://huggingface.co/datasets/ByteDance-Seed/ReSA.

Computer Vision · 3D Rendering & Reconstruction

Haotong Lin, Sili Chen, Jun Hao Liew, Donny Y. Chen, Zhenyu Li, Yang Zhao, Sida Peng, Hengkai Guo, Xiaowei Zhou, Guang Shi 等

We present Depth Anything 3 (DA3), a model that predicts spatially consistent geometry from an arbitrary number of visual inputs, with or without known camera poses. In pursuit of minimal modeling, DA3 yields two key insights: a single plain transformer (e.g., vanilla DINOv2 encoder) is sufficient as a backbone without architectural specialization, and a singular depth-ray prediction target obviates the need for complex multi-task learning. Through our teacher-student training paradigm, the model achieves a level of detail and generalization on par with Depth Anything 2 (DA2). We establish a new visual geometry benchmark covering camera pose estimation, any-view geometry and visual rendering. On this benchmark, DA3 sets a new state-of-the-art across all tasks, surpassing prior SOTA VGGT by an average of 35.7\% in camera pose accuracy and 23.6\% in geometric accuracy. Moreover, it outperforms DA2 in monocular depth estimation. All models are trained exclusively on public academic datasets.

Applications · Genetics, Cell Biology, Health, etc

Kai Zhuang, Jiawei Zhang, Yumou Liu, Hanqun Cao, Chunbin Gu, Mengdi Liu, Zhangyang Gao, Zitong Jerry Wang, Xuanhe Zhou, Pheng-Ann Heng 等

Scientific Large Language Models (Sci-LLMs) have emerged as a promising frontier for accelerating biological discovery. However, these models face a fundamental challenge when processing raw biomolecular sequences: the tokenization dilemma. Whether treating sequences as a specialized language, risking the loss of functional motif information, or as a separate modality, introducing formidable alignment challenges, current strategies fundamentally limit their reasoning capacity. We challenge this sequence-centric paradigm by positing that a more effective strategy is to provide Sci-LLMs with high-level structured context derived from established bioinformatics tools, thereby bypassing the need to interpret low-level noisy sequence data directly. Through a systematic comparison of leading Sci-LLMs on biological reasoning tasks, we tested three input modes: sequence-only, context-only, and a combination of both. Our findings are striking: the context-only approach consistently and substantially outperforms all other modes. Even more revealing, the inclusion of the raw sequence alongside its high-level context consistently degrades performance, indicating that raw sequences act as informational noise, even for models with specialized tokenization schemes. These results suggest that the primary strength of existing Sci-LLMs lies not in their nascent ability to interpret biomolecular syntax from scratch, but in their profound capacity for reasoning over structured, human-readable knowledge. Therefore, we argue for reframing Sci-LLMs not as sequence decoders, but as powerful reasoning engines over expert knowledge. This work lays the foundation for a new class of hybrid scientific AI agents, repositioning the developmental focus from direct sequence interpretation towards high-level knowledge synthesis.

Reinforcement Learning · Everything Else

Jiajun Fan, Roger Ren, Jingyuan Li, Rahul Pandey, Prashanth Gurunath Shivakumar, Ivan Bulyko, Ankur Gandhe, Ge Liu, Yile Gu

The role of reasoning in Audio Large Language Models remains widely underexplored, as introducing a reasoning process often degrades rather than improves performance during inference, a phenomenon we term test-time inverse scaling, where longer reasoning chains yield progressively worse results. We demonstrate that this stems not from fundamental limitations of reasoning itself, but from inadequate training: models without proper guidance for the reasoning process produce hallucinatory, inconsistent reasoning that accumulates errors over longer chains. To address these challenges, we introduce CESAR (Consistent, Effective, and Scalable Audio Reasoners), shifting from outcome verification to rewarding the reasoning process. Our online reinforcement learning framework employs Group Relative Policy Optimization with a multi-faceted reward suite that incentivizes not only correctness and format but also consistency, structured analytical patterns, causal reasoning, domain-knowledge integration, and calibrated reasoning depth. CESAR resolves test-time inverse scaling, transforming reasoning from detriments into gains while revealing model-specific "reasoning sweet spots", where performance peaks during test-time scaling. We achieve state-of-the-art results on MMAU Test-mini, substantially outperforming Gemini 2.5 Pro and GPT-4o Audio, and near-human-level performance on MMSU reasoning tasks. Through AI-as-judge evaluations and qualitative comparisons, we provide both quantitative and qualitative validation of our improved reasoning quality. Importantly, enhanced reasoning creates synergistic effects, simultaneously improving multimodal reasoning and perception capabilities. Overall, CESAR establishes a principled method for developing robust and scalable reasoning in Audio LLMs.

General Machine Learning · Representation Learning

Yijie Zhang, Yiyang Shen, Weiran Wang

Multimodal data are prevalent across various domains, and learning robust representations of such data is paramount to enhancing generation quality and downstream task performance. To handle heterogeneity and interconnections among different modalities, recent multimodal generative models extract shared and private (modality-specific) information with two separate variables. Despite attempts to enforce disentanglement between these two variables, these methods struggle with challenging datasets where the likelihood model is insufficient. In this paper, we propose Information-Disentangled Multimodal VAE (IDMVAE) to explicitly address this issue, with rigorous mutual information-based regularizations, including cross-view mutual information maximization for extracting shared variables, and a cycle-consistency style loss for redundancy removal using generative augmentations. We further introduce diffusion models to improve the capacity of latent priors. These newly proposed components are complementary to each other. Compared to existing approaches, IDMVAE shows a clean separation between shared and private information, demonstrating superior generation quality and semantic coherence on challenging datasets.

Computer Vision · Vision Models & Multimodal

Nianchen Deng, Lixin Gu, Shenglong Ye, Yinan He, Zhe Chen, Songze Li, Haomin Wang, Jinhui Yin, Qi Wei, Tianshuo Yang 等

Recent benchmarks and datasets have been proposed to improve spatial reasoning in vision-language models (VLMs), yet existing open resources remain constrained by limited scale, narrow visual diversity, and restricted instruction expressiveness. To address these gaps, we present InternSpatial---the largest open-source dataset for spatial reasoning in VLMs---alongside InternSpatial-Bench, a comprehensive evaluation benchmark designed to assess spatial understanding across diverse instruction formats. InternSpatial contains 12 million question-answer(QA) pairs covering both single-view and multi-view scenarios, sourced from varied visual environments and supporting 19 distinct instruction formats that mirror real-world query patterns. InternSpatial-Bench aims to single-view assessment and also extends multi-view reasoning through a novel rotation estimation task. Experimental validation demonstrates that models trained on \trainset achieve substantial performance improvement of 12.1% on InternSpatial-Bench and 10.7% on VSI-Bench, while preserving competitive performance on general-purpose benchmarks. We expect these resources can advance the development of spatially-capable VLMs for practical applications in robotics and embodied AI systems. Our codes and datasets are publicly available at https://github.com/dengnianchen/intern-spatial.

Computer Vision · Image and Video Generation

Shilin Lu, Zhuming Lian, Zihan Zhou, Shaocong Zhang, Chen Zhao, Adams Kong

Image composition aims to seamlessly insert a user-specified object into a new scene, but existing models struggle with complex lighting (e.g., accurate shadows, water reflections) and diverse, high-resolution inputs. Modern text-to-image diffusion models (e.g., SD3.5, FLUX) already encode essential physical and resolution priors, yet lack a framework to unleash them without resorting to latent inversion, which often locks object poses into contextually inappropriate orientations, or brittle attention surgery. We propose SHINE, a training-free framework for Seamless, High-fidelity Insertion with Neutralized Errors. SHINE introduces manifold-steered anchor loss, leveraging pretrained customization adapters (e.g., IP-Adapter) to guide latents for faithful subject representation while preserving background integrity. Artifact-suppression guidance and adaptive background blending are proposed to further eliminate low-quality outputs and visible seams. To address the lack of rigorous benchmarks, we introduce ComplexCompo, featuring diverse resolutions and challenging conditions such as low lighting, strong illumination, intricate shadows, and reflective surfaces. Experiments on ComplexCompo and DreamEditBench show state-of-the-art performance on standard metrics (e.g., DINOv2) and human-aligned scores (e.g., DreamSim, ImageReward, VisionReward). Code is available at https://github.com/ZhumingLian/SHINE

Computer Vision · 3D Rendering & Reconstruction

Xinhang Liu, Yuxi Xiao, Donny Y. Chen, Jiashi Feng, Yu-Wing Tai, Chi-Keung Tang, Bingyi Kang

Building 4D video representations to model underlying spacetime constitutes a crucial step toward understanding dynamic scenes, yet there is no consensus on the paradigm: current approaches resort to additional estimators such as depth, flow, or tracking, or to heavy per-scene optimization, making them brittle and hard to generalize. In a video, its atomic unit, the pixel, follows a continuous 3D trajectory that unfolds over time, acting as the atomic primitive of dynamics. Recognizing this, we propose to represent any video as a Trajectory Field: a dense mapping that assigns each pixel in each frame to a parametric 3D trajectory. To this end, we introduce Trace Anything, a neural network that predicts the trajectory field in a feed-forward manner. Specifically, for each video frame, the model outputs a series of control point maps, defining parametric trajectories for each pixel. Together, our representation and model directly construct a 4D video representation in a single forward pass, without additional estimators or global alignment. We develop a synthetic data platform to construct a training dataset and a benchmark for trajectory field estimation. Experiments show that Trace Anything surpasses existing methods or performs competitively on the new benchmark and established point tracking benchmarks, with significant efficiency gains. Moreover, it facilitates downstream applications such as goal-conditioned manipulation, simple motion extrapolation, and spatio-temporal fusion. We will release the code, the model weights, and the data platform.

Applications · Language, Speech and Dialog

Yanqi Dai, Yuxiang Ji, Xiao Zhang, Yong Wang, Xiangxiang Chu, Zhiwu Lu

Reinforcement Learning with Verifiable Rewards (RLVR) offers a robust mechanism for enhancing mathematical reasoning in large models. However, we identify a systematic lack of emphasis on more challenging questions in existing methods from both algorithmic and data perspectives, despite their importance for refining underdeveloped capabilities. Algorithmically, widely used Group Relative Policy Optimization (GRPO) suffers from an implicit imbalance where the magnitude of policy updates is lower for harder questions. Data-wise, augmentation approaches primarily rephrase questions to enhance diversity without systematically increasing intrinsic difficulty. To address these issues, we propose a two-dual MathForge framework to improve mathematical reasoning by targeting harder questions from both perspectives, which comprises a Difficulty-Aware Group Policy Optimization (DGPO) algorithm and a Multi-Aspect Question Reformulation (MQR) strategy. Specifically, DGPO first rectifies the implicit imbalance in GRPO via difficulty-balanced group advantage estimation, and further prioritizes harder questions by difficulty-aware question-level weighting. Meanwhile, MQR reformulates questions across multiple aspects to increase difficulty while maintaining the original gold answer. Overall, MathForge forms a synergistic loop: MQR expands the data frontier, and DGPO effectively learns from the augmented data. Extensive experiments show that MathForge significantly outperforms existing methods on various mathematical reasoning tasks. The code and augmented data are all available at https://github.com/AMAP-ML/MathForge.

Applications · Time Series

Malgorzata Gwiazda, Yifu Cai, Mononito Goswami, Arjun Choudhry, Artur Dubrawski

Large Language Models (LLMs) have shown promising performance in time series modeling tasks, but do they truly understand time series data? While multiple benchmarks have been proposed to answer this fundamental question, most are manually curated and focus on narrow domains or specific skill sets. To address this limitation, we propose scalable methods for creating comprehensive time series reasoning benchmarks that combine the flexibility of templates with the creativity of LLM agents. We first develop $\texttt{TimeSeriesExam}$, a multiple-choice benchmark using synthetic time series to evaluate LLMs across five core reasoning categories: pattern recognition, noise understanding, similarity analysis, anomaly detection, and causality. Then, with $\texttt{TimeSeriesExamAgent}$, we scale our approach by automatically generating benchmarks from real-world datasets spanning healthcare, finance and weather domains. Through multi-dimensional quality evaluation, we demonstrate that our automatically generated benchmarks achieve diversity comparable to manually curated alternatives. However, our experiments reveal that LLM performance remains limited in both abstract time series reasoning and domain-specific applications, highlighting ongoing challenges in enabling effective time series understanding in these models. $\texttt{TimeSeriesExamAgent}$ is available at https://github.com/magwiazda/TimeSeriesExamAgent

Social Aspects · Accountability, Transparency and Interpretability

Yuhui Wang, Changjiang Li, Guangke Chen, Jiacheng Liang, Ting Wang

Large reasoning models (LRMs) exhibit unprecedented capabilities in solving complex problems through Chain-of-Thought (CoT) reasoning. However, recent studies reveal that their final answers often contradict their own reasoning traces. We hypothesize that this inconsistency stems from two competing mechanisms for generating answers: CoT reasoning and memory retrieval. To test this hypothesis, we conduct controlled experiments that challenge LRMs with misleading cues during reasoning and/or corrupted answers during retrieval. Our results across models and datasets confirm that both mechanisms operate simultaneously, with their relative dominance influenced by multiple factors: problem domains, model scales, and fine-tuning approaches (e.g., reinforcement learning vs. distillation). The findings reveal a critical limitation in current reasoning fine-tuning paradigms: models can exploit the retrieval mechanism as a shortcut, effectively "hacking" the reward signal and undermining genuine reasoning development. To address this challenge, we introduce FARL, a novel fine-tuning framework that integrates memory unlearning with reinforcement learning. By carefully suppressing retrieval shortcuts during the fine-tuning process, FARL promotes reasoning-dominant behavior and enhances generalizable reasoning capabilities. The code is available at https://github.com/ZJUWYH/FARL.

Qineng Wang, Baiqiao Yin, Pingyue Zhang, Jianshu Zhang, Kangrui Wang, Zihan Wang, Jieyu Zhang, Keshigeyan Chandrasegaran, Han Liu, Ranjay Krishna 等

Can Vision Language Models (VLMs) imagine the full scene from just a few views, like humans do? Humans form spatial mental models, internal representations of unseen space, to reason about layout, perspective, and motion. Our new MindCube benchmark with 21,154 questions across 3,268 images exposes this critical gap, where existing VLMs exhibit near-random performance. Using MindCube, we systematically evaluate how well VLMs build robust spatial mental models through representing positions (cognitive mapping), orientations (perspective-taking), and dynamics (mental simulation for "what-if" movements). We then explore three approaches to help VLMs approximate spatial mental models, including unseen intermediate views, natural language reasoning chains, and cognitive maps. The significant improvement comes from a synergistic approach, "map-then-reason", that jointly trains the model to first generate a cognitive map and then reason upon it. By training models to reason over these internal maps, we boosted accuracy from 37.8% to 60.8% (+23.0%). Adding reinforcement learning pushed performance even further to 70.7% (+32.9%). Our key insight is that such scaffolding of spatial mental models, actively constructing and utilizing internal structured spatial representations with flexible reasoning processes, significantly improves understanding of unobservable space.

Applications · Genetics, Cell Biology, Health, etc

Xiner Li, Masatoshi Uehara, Xingyu Su, Gabriele Scalia, Shuiwang Ji

RNA molecules underlie regulation, catalysis, and therapeutics in biological systems, yet de novo RNA design remains difficult with the tight and highly non-linear sequence-structure coupling. The RNA sequence-structure co-design problem generates nucleotide sequences and 3D conformations jointly, which is challenging due to RNA’s conformational flexibility, non-canonical base pairing, and the scarcity of 3D data. We introduce a joint generative framework that embeds RoseTTAFold2NA as the denoiser into a dual diffusion model, injecting rich cross-molecular priors while enabling sample-efficient learning from limited RNA data. Our method couples a discrete diffusion process for sequences with an $SE(3)$-equivariant diffusion for rigid-frame translations and rotations over all-atom coordinates. The architecture supports flexible conditioning, and is further enhanced at inference via lightweight RL techniques that optimize task-aligned rewards. Across de novo RNA design as well as complex and protein-conditioned design tasks, our approach yields high self-consistency and confidence scores, improving over recent diffusion/flow baselines trained from scratch. Results demonstrate that leveraging pre-trained structural priors within a joint diffusion framework is a powerful paradigm for RNA design under data scarcity, enabling high-fidelity generation of standalone RNAs and functional RNA-protein interfaces.

Computer Vision · Vision Models & Multimodal

Pingyue Zhang, Zihan Huang, Yue Wang, Jieyu Zhang, Letian Xue, Zihan Wang, Qineng Wang, Keshigeyan Chandrasegaran, Ruohan Zhang, Yejin Choi 等

Spatial embodied intelligence under partial observability requires agents to actively acquire missing information rather than passively consume complete observations. While multimodal foundation models excel at passive perception and reasoning, their ability to support active, self-directed exploration to build and maintain a coherent spatial belief remains unstudied. We therefore propose Theory of Space, defined as an agent's ability to construct, revise, and exploit a spatial belief through self-directed active exploration under partial observability. We implement Theory of Space using a benchmark with textual and visual environments. Rather than solving specific tasks, the goal is curiosity-driven exploration to build a complete, accurate spatial belief. A core innovation is spatial belief probing: we prompt it to reveal its internal spatial belief as a cognitive map at each step, letting us measure the quality of its underlying spatial belief. Our evaluation of state-of-the-art models on a suite of downstream tasks reveals critical bottlenecks: (1) \textbf{The Active-Passive Gap}: Performance degrades when agents must autonomously gather information (e.g., \textsc{GPT-5.2}: $57.1{\to}46.0$); (2) \textbf{Inefficiency}: Models explore in an unsystematic way and with high redundancy, failing to match the efficiency of program-based proxies while producing no better results. Through belief probing, we diagnose that perception acts as an initial bottleneck, yet global beliefs suffer further from \textbf{instability} that causes spatial knowledge to degrade over time. Finally, a false belief paradigm reveals \textbf{Belief Inertia}: agents fail to overwrite obsolete priors, an effect especially severe in vision-based models.

Theory · Interpretability and Visualization

Dmytro Vitel, Anshuman Chhabra

Identifying how training samples influence/impact Large Language Model (LLM) decision-making is essential for effectively interpreting model decisions and auditing large-scale datasets. Current training sample influence estimation methods (also known as influence functions) undertake this goal by utilizing information flow through the model via its first-order and higher-order gradient terms. However, owing to the large model sizes of today consisting of billions of parameters, these influence computations are often restricted to some subset of model layers to ensure computational feasibility. Prior seminal work by Yeh et al. (2022) in assessing which layers are best suited for computing language data influence concluded that the first (embedding) layers are the most informative for this purpose, using a hypothesis based on influence scores canceling out (i.e., the cancellation effect). In this work, we propose theoretical and empirical evidence demonstrating how the cancellation effect is unreliable, and that middle attention layers are better estimators for influence. Furthermore, we address the broader challenge of aggregating influence scores across layers, and showcase how alternatives to standard averaging (such as ranking and vote-based methods) can lead to significantly improved performance. Finally, we propose better methods for evaluating influence score efficacy in LLMs without undertaking model retraining, and propose a new metric known as the Noise Detection Rate (NDR) that exhibits strong predictive capability compared to the cancellation effect. Through extensive experiments across LLMs of varying types and scales, we concretely determine that the first (layers) are not necessarily better than the last (layers) for LLM influence estimation, contrasting with prior knowledge in the field.

Applications · Genetics, Cell Biology, Health, etc

Jianan Zhao, Zhihao Zhan, Narendra Chaudhary, Xinyu Yuan, Zuobai Zhang, Qian Cong, Jian Zhou, Sanchit Misra, Jian Tang

Protein-protein interactions (PPIs) are mediated at the residue level. Most sequence-based PPI models consider residue-residue interactions across two proteins, which can yield accurate interaction scores but are too slow to scale. At proteome scale, identifying candidate PPIs requires evaluating nearly *all possible protein pairs*. For $N$ proteins of average length $L$, exhaustive all-against-all search requires $\mathcal{O}(N^2L^2)$ computation, rendering conventional approaches computationally impractical. We introduce RaftPPI, a scalable framework that approximates residue-level PPI modeling while enabling efficient large-scale retrieval. RaftPPI represents residue interactions with a Gaussian kernel, approximated efficiently via structured random Fourier features, and applies a low-rank factorized attention mechanism that admits pooling into a compact embedding per protein. Each protein is encoded once into an indexable embedding, allowing approximate nearest-neighbor search to replace exhaustive pairwise scoring, reducing proteome-wide retrieval from *months* to *minutes* on a single GPU or CPU. On the human proteome with the D-SCRIPT dataset, RaftPPI retrieves the top 20% pairs from $\sim$200M candidate pairs in 5.7 minutes on an A100 GPU, or 3.3 minutes on an Intel Xeon 6980P CPU, covering 75.1% of the true interacting pairs, compared to 4.9 GPU months for the best prior method (61.2%). Across seven benchmarks with sequence- and degree-controlled splits, RaftPPI achieves state-of-the-art PPI classification and retrieval performance, while enabling residue-aware, retrieval-friendly screening at proteome scale.

Social Aspects · Trustworthy Machine Learning

Xinran Xu, Xiuyi Fan

Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice, understanding the reason behind a model’s uncertainty and the type of uncertainty it represents can support risk-aware decisions, enhance user trust, and guide additional data collection. However, many existing methods only address a single type of uncertainty or require modifications and retraining of the base model, making them difficult to adopt in real-world systems. We introduce CUPID (Comprehensive Uncertainty Plug-in estImation moDel), a general-purpose module that jointly estimates aleatoric and epistemic uncertainty without modifying or retraining the base model. CUPID can be flexibly inserted into any layer of a pretrained network. It models aleatoric uncertainty through a learned Bayesian identity mapping and captures epistemic uncertainty by analyzing the model’s internal responses to structured perturbations. We evaluate CUPID across a range of tasks, including classification, regression, and out-of-distribution detection. The results show that it consistently delivers competitive performance while offering layer-wise insights into the origins of uncertainty. By making uncertainty estimation modular, interpretable, and model-agnostic, CUPID supports more transparent and trustworthy AI.

Applications · Genetics, Cell Biology, Health, etc

Suyi Chen, Haibin Ling

As a critical modality for structural biology, cryogenic electron microscopy (cryo-EM) facilitates the determination of macromolecular structures at near-atomic resolution. The core computational task in single-particle cryo-EM is to reconstruct the 3D electrostatic potential of a molecule from noisy 2D projections acquired at unknown orientations. Gaussian mixture models (GMMs) provide a continuous, compact, and physically interpretable representation for molecular density and have recently gained interest in cryo-EM reconstruction. However, existing methods rely on external consensus maps or atomic models for initialization, limiting their use in self-contained pipelines. In parallel, differentiable rendering techniques such as Gaussian splatting have demonstrated remarkable scalability and efficiency for volumetric representations, suggesting a natural fit for GMM-based cryo-EM reconstruction. However, off-the-shelf Gaussian splatting methods are designed for photorealistic view synthesis and remain incompatible with cryo-EM due to mismatches in the image formation physics, reconstruction objectives, and coordinate systems. Addressing these issues, we propose **cryoSplat**, a GMM-based method that integrates Gaussian splatting with the physics of cryo-EM image formation. In particular, we develop an orthogonal projection-aware Gaussian splatting, with adaptations such as a view-dependent normalization term and FFT-aligned coordinate system tailored for cryo-EM imaging. These innovations enable stable and efficient homogeneous reconstruction directly from raw cryo-EM particle images using random initialization. Experimental results on real datasets validate the effectiveness and robustness of cryoSplat over representative baselines. The code will be released at https://github.com/Chen-Suyi/cryosplat.

Social Aspects · Trustworthy Machine Learning

Ruimeng Ye, Zihan Wang, Yang Xiao, Zinan Ling, Manling Li, Bo Hui

Weak-to-Strong generalization (W2SG) is a new trend to elicit the full capabilities of a strong model with supervision from a weak model. While existing W2SG studies focus on simple tasks like binary classification, we extend this paradigm to complex interactive decision-making environments. Specifically, we fine-tune a strong model with trajectories of intermediate actions generated by a weak model. Motivated by the human learning process, we propose to generalize not only successful knowledge but also failed experiences so that the strong model can learn from the failed trajectories accumulated by weak models. To effectively and efficiently elicit the potential of strong agents, we further construct ``trajectory trees," a hierarchical representation that organizes weak model-generated action trajectories, coupled with Monte Carlo Tree Search (MCTS) to optimize the strong model. Through theoretical analysis, we provide formal guarantees for the effectiveness of our method in improving W2SG performance. Our empirical evaluations demonstrate substantial improvements in reasoning and decision-making capabilities across diverse task domains, validating the scalability and robustness of our proposed framework. Our code is available at: https://github.com/yeruimeng/TraTree.git.