论文检索

Applications · Robotics

Zeyi Liu, Shuang Li, Eric Cousineau, Siyuan Feng, Benjamin Burchfiel, Shuran Song

Understanding and predicting dynamics of the physical world can enhance a robot's ability to plan and interact effectively in complex environments. While recent video generation models have shown strong potential in modeling dynamic scenes, generating videos that are both temporally coherent and geometrically consistent across camera views remains a significant challenge. To address this, we propose a 4D video generation model that enforces multi-view 3D consistency of generated videos by supervising the model with cross-view pointmap alignment during training. Through this geometric supervision, the model learns a shared 3D scene representation, enabling it to generate spatio-temporally aligned future video sequences from novel viewpoints given a single RGB-D image per view, and without relying on camera poses as input. Compared to existing baselines, our method produces more visually stable and spatially aligned predictions across multiple simulated and real-world robotic datasets. We further show that the predicted 4D videos can be used to recover robot end-effector trajectories using an off-the-shelf 6DoF pose tracker, yielding robot manipulation policies that generalize well to novel camera viewpoints.

Applications · Time Series

Andrea Zerio, Maya Bechler-Speicher, Maor Huri, Marie Vestergaard, Tine Jess, Ran Gilad-Bachrach, Samir Bhatt, Aleksejs Sazonovs

Real-world temporal data often consists of multiple signal types recorded at irregular, asynchronous intervals. For instance, in the medical domain, different types of blood tests can be measured at different times and frequencies, resulting in fragmented and unevenly scattered temporal data. Similar issues of irregular sampling occur in other domains, such as the monitoring of large systems using event log files. Effectively learning from such data requires handling sets of temporal sparse and heterogeneous signals. In this work, we propose Super Mixing Additive Networks (SuperMAN), a novel and interpretable-by-design framework for learning directly from such heterogeneous signals, by modeling them as sets of implicit graphs. SuperMAN provides diverse interpretability capabilities, including node-level, graph-level, and subset-level importance, and enables practitioners to trade finer-grained interpretability for greater expressivity when domain priors are available. SuperMAN achieves state-of-the-art performance in real-world high-stakes tasks, including predicting Crohn’s disease onset and hospital length of stay from routine blood test measurements and detecting fake news. Furthermore, we demonstrate how SuperMAN’s interpretability properties assist in revealing disease development phase transitions and provide crucial insights in the healthcare domain.

Social Aspects · Trustworthy Machine Learning

Jin Du, Li Chen, Xun Xian, An Luo, Fangqiao Tian, Ganghua Wang, Charles Doss, Xiaotong Shen, Jie Ding

Reliable causal inference is essential for making decisions in high-stakes areas like medicine, economics, and public policy. However, it remains unclear whether large language models (LLMs) can handle rigorous and trustworthy \textit{statistical causal inference}. Current benchmarks usually involve simplified tasks. For example, these tasks might only ask LLMs to identify semantic causal relationships or draw conclusions directly from raw data. As a result, models may overlook important statistical pitfalls, such as Simpson’s paradox or selection bias. This oversight limits the applicability of LLMs in the real world. To address these limitations, we propose \textbf{CausalPitfalls}, a comprehensive benchmark designed to rigorously evaluate the capability of LLMs in overcoming common causal inference pitfalls. Our benchmark features structured challenges across multiple difficulty levels, each paired with grading rubrics. This approach allows us to quantitatively measure both causal reasoning capabilities and the reliability of LLMs' responses. We evaluate models using two protocols: (1) direct prompting, which assesses intrinsic causal reasoning, and (2) code-assisted prompting, where models generate executable code for explicit statistical analysis. Additionally, we validate the effectiveness of this judge by comparing its scoring with assessments from human experts. Our results reveal significant limitations in current LLMs when performing statistical causal inference. The CausalPitfalls benchmark provides essential guidance and quantitative metrics to advance the development of trustworthy causal reasoning systems. Our code is publicly available at \href{https://github.com/dudududuu/CausalPitfalls}{CausalPitfalls}}.

Applications · Genetics, Cell Biology, Health, etc

Haoran Zhang, Mingyuan Zhou, Wesley Tansey

Biological profiling technologies, such as imaging mass cytometry (IMC) and spatial transcriptomics (ST), generate multi-channel data with strong spatial alignment and complex inter-channel relationships. Modeling such data requires generative frameworks that jointly model spatial structure and inter-channel dependencies and generalize across arbitrary subsets of observed and missing channels. Existing generative models typically assume low-dimensional inputs (e.g., RGB images) and rely on simple conditioning mechanisms that disrupt spatial correspondence and overlook inter-channel dependencies. This work proposes a unified multi-channel diffusion (MCD) framework for controllable generation of structured biological data with complex inter-channel relationships. Our model introduces two key innovations: (1) a hierarchical feature injection mechanism that enables multi-resolution conditioning on spatially aligned observed channels, and (2) two complementary channel attention modules to capture inter-channel relationships and recalibrate latent features. To support flexible conditioning and generalization to arbitrary sets of observed channels, we train the model using a random channel masking strategy, enabling it to reconstruct missing channels given any combination of observed channels as the spatial condition. We demonstrate state-of-the-art performance across both spatial and non-spatial biological data generation tasks, including imputation in spatial proteomics and clinical imaging, as well as gene-to-protein translation in single-cell datasets, and show strong generalizability to unseen conditional configurations.

Social Aspects · Fairness, Equity, Justice and Safety

Eunseo Choi, Ho-Yeon Kim, Jaewon Lee, Taeyong jo, Myungjun lee, Heejin Ahn

Quantifying uncertainty in neural network predictions is essential for deploying models in high-stakes domains such as autonomous driving, healthcare, and manufacturing. While conventional approaches often depend on costly sampling or parametric distributional assumptions, we propose Hyperspherical Confidence Mapping (HCM), a simple yet principled framework for uncertainty estimation that is both sampling-free and distribution-free. HCM decomposes model outputs into a magnitude and a normalized direction vector constrained to lie on a unit hypersphere, enabling a novel interpretation of uncertainty as the degree of violation of a geometric constraint. Grounded in this geometric constraint formulation, our method provides deterministic and interpretable uncertainty estimates applicable to both regression and classification. We validate the effectiveness of HCM across diverse benchmarks and real-world industrial tasks, demonstrating competitive or superior performance to ensemble and evidential approaches, while significantly reducing inference cost and ensuring strong confidence–error alignment. Our results highlight the value of geometric structure in uncertainty estimation and position HCM as a versatile alternative to conventional techniques.

Social Aspects · Fairness, Equity, Justice and Safety

Kyle O'Brien, Stephen Casper, Quentin Anthony, Tomek Korbak, Robert Kirk, Xander Davies, Ishan Mishra, Geoffrey Irving, Yarin Gal, Stella R Biderman

Open-weight AI systems offer unique benefits, including enhanced transparency, open research, and decentralized access. However, they are vulnerable to tampering attacks which can efficiently elicit harmful behaviors by modifying weights or activations. Currently, there is not yet a robust science of open-weight model risk management. Existing safety fine-tuning methods and other post-training techniques have struggled to make LLMs resistant to more than a few dozen steps of adversarial fine-tuning. In this paper, we investigate whether filtering text about dual-use topics from training data can prevent unwanted capabilities and serve as a more tamper-resistant safeguard. We introduce a multi-stage pipeline for scalable data filtering and show that it offers a tractable and effective method for minimizing biothreat proxy knowledge in LLMs. We pretrain multiple 6.9B-parameter models from scratch and find that they exhibit substantial resistance to adversarial fine-tuning attacks on up to 10,000 steps and 300M tokens of biothreat-related text — outperforming existing post-training baselines by over an order of magnitude -- with no observed degradation to unrelated capabilities. However, while filtered models lack internalized dangerous knowledge, we find that they can still leverage such information when it is provided in context (e.g., via search tool augmentation), demonstrating a need for a defense-in-depth approach. Overall, these findings help to establish pretraining data curation as a promising layer of defense for open-weight AI systems

Computer Vision · Vision Models & Multimodal

Hyunju Kang, Woohyun Lee, Jaewon Kim, Hogun Park

Industrial anomaly detection has been significantly advanced by Large Multimodal Models (LMMs), enabling diverse human instructions beyond detection, particularly through visually grounded reasoning for better image understanding. However, LMMs lack domain-specific knowledge, which limits their ability to generate accurate responses in complex industrial scenarios. In this work, we present JUDO, Juxtaposed Domain-Oriented Multimodal Reasoner, a framework that efficiently incorporates domain knowledge and context in visual and textual reasoning. Through visual reasoning, our model segments the defect region by juxtaposing query images with normal images as visual domain context, enabling a fine-grained visual comparative inspection. Furthermore, we inject domain knowledge through supervised fine-tuning (SFT) to enhance context understanding and subsequently guide domain reasoning through reinforcement learning (GRPO) with tailored rewards, opting for a domain-oriented reasoning process. Experimental results demonstrate that JUDO achieves superior performance on the MMAD benchmark, surpassing models such as Qwen2.5-VL-7B and GPT-4o. These results highlight the importance of enhancing domain knowledge and context for effective reasoning in anomaly understanding.

Applications · Language, Speech and Dialog

Lucas McCabe, Rimon Melamed, Tom Hartvigsen, H Howie Huang

Many black-box techniques for quantifying the uncertainty of large language models (LLMs) rely on repeated LLM sampling, which can be computationally expensive. Therefore, practical applicability demands reliable estimation from few samples. Semantic entropy (SE) is a popular sample-based uncertainty estimator with a discrete formulation attractive for the black-box setting. Recent extensions of SE exhibit improved LLM hallucination detection, but do so with less interpretable methods that admit additional hyperparameters. For this reason, we revisit the canonical discrete semantic entropy (DSE) estimator, finding that it underestimates the ``true'' semantic entropy, as expected from theory. We propose a modified semantic alphabet size estimator, and illustrate that using it to adjust DSE for sample coverage results in more accurate SE estimation in our setting of interest. Furthermore, we find that two semantic alphabet size estimators, including our proposed, flag incorrect LLM responses as well or better than many top-performing alternatives, with the added benefit of remaining highly interpretable.

Deep Learning · Graph Neural Networks

Wooseok Sim, Hogun Park

Federated Recommender Systems (FRS) preserve privacy by training decentralized models on client-specific user-item subgraphs without sharing raw data. However, FRS faces a unique challenge: subgraph structural imbalance, where drastic variations in subgraph scale (user/item counts) and connectivity (item degree) misalign client representations, making it challenging to train a robust model that respects each client’s unique structural characteristics. To address this, we propose a Low-pass Personalized Subgraph Federated recommender system (LPSFed). LPSFed leverages graph Fourier transforms and low-pass spectral filtering to extract low-frequency structural signals that remain stable across subgraphs of varying size and degree, allowing robust personalized parameter updates guided by similarity to a neutral structural anchor. Additionally, we leverage a localized popularity bias-aware margin that captures item-degree imbalance within each subgraph and incorporates it into a personalized bias correction term to mitigate recommendation bias. Supported by theoretical analysis and validated on five real-world datasets, LPSFed achieves superior recommendation accuracy and enhances model robustness.

Applications · Chemistry and Drug Discovery

Seul Lee, Karsten Kreis, Srimukh Veccham, Meng Liu, Danny Reidenbach, Saee Paliwal, Weili Nie, Arash Vahdat

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of synthesizable molecules and suffer from poor coverage. To address this problem, we introduce ReaSyn, an iterative generative pathway refinement framework that obtains synthesizable analogs to input molecules by projecting them onto synthesizable space. Specifically, we propose a simple synthetic pathway representation that allows for generating pathways in both bottom-up and top-down traversal of synthetic trees. We design ReaSyn so that both bottom-up and top-down pathways can be sampled with a single unified autoregressive model. ReaSyn can thus iteratively refine subtrees of generated synthetic trees in a bidirectional manner. Further, we introduce a discrete flow model that refines the generated pathway at the entire pathway level with edit operations: insertion, deletion, and substitution. The iterative refinement cycle of (1) bottom-up decoding, (2) top-down decoding, and (3) holistic editing constitutes a powerful pathway reasoning strategy, allowing the model to explore the vast space of synthesizable molecules. Experimentally, ReaSyn achieves the highest reconstruction rate and pathway diversity in synthesizable molecule reconstruction and the highest optimization performance in synthesizable goal-directed molecular optimization, and significantly outperforms previous synthesizable projection methods in synthesizable hit expansion. These results highlight ReaSyn's superior ability to navigate combinatorially-large synthesizable chemical space.

Deep Learning · Generative Models and Autoencoders

Feiyang Kang, Michael Kuchnik, Karthik Padthe, Marin Vlastelica, Ruoxi Jia, Carole-Jean Wu, Newsha Ardalani

In post-training for reasoning Large Language Models (LLMs), the current state of practice trains LLMs in two independent stages: Supervised Fine-Tuning (SFT) and Reinforcement Learning with Verifiable Rewards (RLVR, shortened as "RL" below). In this work, we challenge whether high SFT scores translate to improved performance after RL. We provide extensive counter-examples where this is not true. We find high SFT scores can be biased toward simpler or more homogeneous data and are not reliably predictive of subsequent RL gains or scaled-up post-training effectiveness. In some cases, RL training on models with improved SFT performance could lead to substantially worse outcome compared to RL on the base model without SFT. We study alternative metrics and identify generalization loss on held-out reasoning examples and Pass@large k performance to provide strong proxies for the RL outcome. We trained hundreds of models up to 12B-parameter with SFT and RLVR via GRPO and ran extensive evaluations on 7 math benchmarks with up to 256 repetitions, spending $>$1M GPU hours. Experiments include models from Llama3, Mistral-Nemo, Qwen3 and multiple state-of-the-art SFT/RL datasets. Compared to directly predicting from pre-RL performance, prediction based on generalization loss and Pass@large k achieves substantial higher precision, improving $R^2$ coefficient and Spearman's rank correlation coefficient by up to 0.5 (2x). This provides strong utility for broad use cases. For example, in most experiments, we find SFT training on unique examples for a one epoch underperforms training on half examples for two epochs, either after SFT or SFT-then-RL; With the same SFT budget, training only on short examples may lead to better SFT performance, though, it often leads to worse outcome after RL compared to training on examples with varying lengths. This work develops an enhanced evaluation tool for math reasoning tasks and is open-sourced.

Deep Learning · Everything Else

Bilge Acun, Prasoon Sinha, Newsha Ardalani, Sangmin Bae, Alicia Golden, Meghana Madhyastha, Chien-Yu Lin, Fei Sun, Neeraja Yadwadkar, Carole-Jean Wu

Hybrid model architectures that combine computational primitives (e.g., Attention, MLP) in different ratios have shown promising performance beyond Transformers. Some studies have shown that different interleavings of primitives can affect model quality as well. However, prior works explore the hybrid model architecture design space manually. Due to the large design space and training costs, discovering hybrid models that combine key computational primitives for pre-training is challenging. In this work, we take a principled approach in designing a modular hybrid model architecture search framework — Composer. Composer explores model architectures at a small scale and extrapolates the top-performing model architectures to a larger scale using our proposed scaling strategies. Using Composer, we discover new hybrid LLM architectures that outperform Llama 3.2. Compared to Llama 3.2 and previous state-of-the-art baselines, the new model architectures consistently reduce validation loss at parameter scales of 350M-8B and improve evaluation accuracy on the downstream tasks by up to 2-2.1% on average while improving both training and inference efficiency.

Deep Learning · Generative Models and Autoencoders

Grigory Bartosh, Teodora Pandeva, Sushrut Karmalkar, Javier Zazo

Discrete diffusion models are a powerful class of generative models that demonstrate strong performance across many domains. However, for efficiency, discrete diffusion typically parameterizes the generative (reverse) process with factorized distributions, which makes it difficult for the model to learn a target process in a small number of steps and necessitates a long, computationally expensive sampling procedure. To reduce the gap between the target and model distributions and enable few-step generation, we introduce a learnable noising (forward) process for discrete diffusion. Instead of fixing a Markovian forward chain, we adopt a non-Markovian formulation and introduce learnable marginal and posterior distributions. This allows the generative process to remain factorized while matching the target defined by the noising process. We train all parameters end-to-end under the standard variational objective.

Newsha Ardalani, Feiyang Kang, Michael Kuchnik, Mostafa Elhoushi, Shubho Sengupta, Shang-Wen Li, Carole-Jean Wu

Neural scaling laws are widely used for performance projection and resource planning, yet their sensitivity to data quality interventions remains poorly understood. We present the first large-scale empirical study of how interventions—deduplication, heuristic filtering, and LLM-guided rewriting—reshape scaling behavior in large language model training. Using QualityPajama, a suite of 23 systematically curated datasets, we train over 2,000 models (100M–8B parameters, 100M–200B tokens) to measure how text quality interventions affects scaling-law parameters and compute-optimal design decisions. While prior studies have shown that model architecture primarily shifts coefficients, we demonstrate that data interventions shift both coefficients and exponents, fundamentally changing the fitted scaling laws in ways not anticipated by existing theory. We show that data quality ranking is scale and resource-dependent. Compute-optimal token–to-parameter ratios vary by orders of magnitude across interventions, revealing a fundamental data quality–quantity trade-off in scaling. These findings pave the way for deeper theoretical understanding of scaling laws, establish scaling-law analysis as a principled framework for data strategy evaluation and ranking, and motivate a data-quality–aware approach to scaling next-generation LLMs.

Deep Learning · Generative Models and Autoencoders

Iskander Azangulov, Teodora Pandeva, Niranjani Prasad, Javier Zazo, Sushrut Karmalkar

Masked diffusion models (MDMs) offer a compelling alternative to autoregres- sive models (ARMs) for discrete text generation because they enable parallel token sampling, rather than sequential, left-to-right generation. This means po- tentially much faster inference. However, effective parallel sampling faces two competing requirements: (i) simultaneously updated tokens must be conditionally independent, and (ii) updates should prioritise high-confidence predictions. These goals conflict because high-confidence predictions often cluster and depend on each other, opportunities for parallel updates. We present PUNT, a model-agnostic sampler that reconciles this trade-off. Our method identifies token dependencies and removes lower-confidence tokens from conflicting groups. This produces sets of indices for unmasking that satisfy both independence and confidence criteria. Our approach ensures improved parallel unmasking through approximate conditional independence testing. Our experiments show that PUNT delivers a superior trade-off between accuracy and compute when compared to other strong training-free baselines, especially for generation of longer sequences. On the IFEval benchmark, it achieves up to 16% higher accuracy over baseline methods, including sequential generation (one-by- one). These gains hold across different values of hyperparameters, mitigating the need for brittle hyperparameter tuning. Moreover, we observe that PUNT induces an emergent hierarchical generation strategy, where the model first establishes high-level paragraph structure before local refinement, suggesting a planning-like generation process that contributes to strong alignment performance.

General Machine Learning · Transfer, Multitask and Meta-learning

Yilang Zhang, Abraham Jaeger Mountain, Bingcong Li, Georgios B Giannakis

Meta-learning offers a principled framework leveraging *task-invariant* priors from related tasks, with which *task-specific* models can be fine-tuned on downstream tasks, even with limited data records. Gradient-based meta-learning (GBML) relies on gradient descent (GD) to adapt the prior to a new task. Albeit effective, these methods incur high computational overhead that scales linearly with the number of GD steps. To enhance efficiency and scalability, existing methods approximate the gradient of prior parameters (meta-gradient) via truncated backpropagation, yet suffer large approximation errors. Targeting accurate approximation, this work puts forth binomial GBML (BinomGBML), which relies on a truncated binomial expansion for meta-gradient estimation. This novel expansion endows more information in the meta-gradient estimation via efficient parallel computation. As a running paradigm applied to model-agnostic meta-learning (MAML), the resultant BinomMAML provably enjoys error bounds that not only improve upon existing approaches, but also decay super-exponentially under mild conditions. Numerical tests corroborate the theoretical analysis and showcase boosted performance with slightly increased computational overhead.

Shijie Xia, Yuhan Sun, Pengfei Liu

Recently, Large Language Models (LLMs) have been applied to scientific equation discovery, leveraging their embedded scientific knowledge for hypothesis generation. However, current methods typically confine LLMs to the role of an equation proposer within search algorithms like genetic programming. In this paper, we present SR-Scientist, a framework that elevates the LLM from a simple equation proposer to an autonomous AI scientist that writes code to analyze data, implements the equation as code, submits it for evaluation, and optimizes the equation based on experimental feedback. Specifically, we wrap the code interpreter into a set of tools for data analysis and equation evaluation. The agent is instructed to optimize the equation by utilizing these tools over a long horizon with minimal human-defined pipelines. Empirical results show that SR-Scientist outperforms baseline methods by an absolute margin of 6\% to 35\% on datasets covering four science disciplines. Additionally, we demonstrate our method's robustness to noise, the generalization of the discovered equations to out-of-domain data, and their symbolic accuracy. Furthermore, we develop an end-to-end reinforcement learning framework to enhance the agent's capabilities.

Computer Vision · 3D Rendering & Reconstruction

Zixun Huang, Cho-Ying Wu, Yuliang Guo, Xinyu Huang, Liu Ren

3D Gaussian Splatting (3DGS) achieves an appealing balance between rendering quality and efficiency, but relies on approximating 3D Gaussians as 2D projections—an assumption that degrades accuracy, especially under generic large field-of-view (FoV) cameras. Despite recent extensions, no prior work has simultaneously achieved both projective exactness and real-time efficiency for general cameras. We introduce 3DGEER, a geometrically exact and efficient Gaussian rendering framework. From first principles, we derive a closed-form expression for integrating Gaussian density along a ray, enabling precise forward rendering and differentiable optimization under arbitrary camera models. To retain efficiency, we propose the Particle Bounding Frustum (PBF), which provides tight ray–Gaussian association without BVH traversal, and the Bipolar Equiangular Projection (BEAP), which unifies FoV representations, accelerates association, and improves reconstruction quality. Experiments on both pinhole and fisheye datasets show that 3DGEER outperforms prior methods across all metrics, runs 5x faster than existing projective exact ray-based baselines, and generalizes to wider FoVs unseen during training—establishing a new state of the art in real-time radiance field rendering.

Applications · Chemistry and Drug Discovery

Alex Abrudan, Sebastian Pujalte Ojeda, Chaitanya Joshi, Matthew Greenig, Felipe Engelberger, Alena Khmelinskaia, Jens Meiler, Michele Vendruscolo, Tuomas Knowles

Structural biology has long been dominated by the one sequence, one structure, one function paradigm, yet many critical biological processes—from enzyme catalysis to membrane transport—depend on proteins that adopt multiple conformational states. Existing multi-state design approaches rely on post-hoc aggregation of single-state predictions, achieving poor experimental success rates compared to single-state design. We introduce DynamicMPNN, an inverse folding model explicitly trained to generate sequences compatible with multiple conformations through joint learning across conformational ensembles. Trained on 46,033 conformational pairs covering 75% of CATH superfamilies and evaluated using Alphafold 3, DynamicMPNN outperforms ProteinMPNN by up to 31% on decoy-normalized RMSD and by 12% on sequence recovery across our challenging multi-state protein benchmark.

Reinforcement Learning · Batch/Offline

Kwanyoung Park, Seohong Park, Youngwoon Lee, Sergey Levine

In this paper, we study whether model-based reinforcement learning (RL), in particular model-based value expansion, can provide a scalable recipe for tackling complex, long-horizon tasks in offline RL. Model-based value expansion fits an on-policy value function using length-$n$ imaginary rollouts generated by the current policy and a learned dynamics model. While larger $n$ reduces bias in value bootstrapping, it amplifies accumulated model errors over long horizons, degrading future predictions. We address this trade-off with an *action-chunk* model that predicts a future state from a sequence of actions (an "action chunk") instead of a single action, which reduces compounding errors. In addition, instead of directly training a policy to maximize rewards, we employ rejection sampling from an expressive behavioral action-chunk policy, which prevents model exploitation from out-of-distribution actions. We call this recipe **Model-Based RL with Action Chunks (MAC)**. Through experiments on highly challenging tasks with large-scale datasets of up to $100$M transitions, we show that MAC achieves the best performance among offline model-based RL algorithms, especially on challenging long-horizon tasks.