Papers

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OpenBox: Annotate Any Bounding Boxes in 3D

NeurIPS
2025

In-Jae Lee, Mungyeom Kim, Kwonyoung Ryu, Pierre Musacchio, Jaesik Park

Unsupervised and open-vocabulary 3D object detection has recently gained attention, particularly in autonomous driving, where reducing annotation costs and recognizing unseen objects are critical for both safety and scalability. However, most existing approaches uniformly annotate 3D bounding boxes, ignore objects’ physical states, and require multiple self-training iterations for annotation refinement, resulting in suboptimal quality and substantial computational overhead. To address these challenges, we propose OpenBox, a two-stage automatic annotation pipeline that leverages a 2D vision foundation model. In the first stage, OpenBox associates instance-level cues from 2D images processed by a vision foundation model with the corresponding 3D point clouds via context-aware refinement. In the second stage, it categorizes instances by rigidity and motion state, then generates adaptive bounding boxes with class-specific size statistics. As a result, OpenBox produces high-quality 3D bounding box annotations without requiring self-training. Experiments on the Waymo Open Dataset (WOD), the Lyft Level 5 Perception dataset, and the nuScenes dataset demonstrate improved accuracy and efficiency over baselines.

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Leveraging Frozen Batch Normalization for Co-Training in Source-Free Domain Adaptation

AISTATS
2025

Xianwen Deng, Yijun Wang, Zhi Xue

Source-free domain adaptation (SFDA) aims to adapt a source model, initially trained on a fully-labeled source domain, to an unlabeled target domain. Previous works assume that the statistics of Batch Normalization layers in the source model capture domain-specific knowledge and directly replace them with target domain-related statistics during training. However, our observations indicate that \emphsource-like samples in target data exhibit less deviation in the feature space of the source model when preserving the source domain-relevant statistics. In this paper, we propose co-training the source model with frozen Batch Normalization layers as part of the domain adaptation process. Specifically, we combine the source model and the target model to produce more robust pseudo-labels for \emphglobal class clustering and to identify more precise neighbor samples for \emphlocal neighbor clustering. Extensive experiments validate the effectiveness of our approach, showcasing its superiority over current state-of-the-art methods on three standard benchmarks. Our codes are available on r̆lhttps://github.com/SJTU-dxw/BN-SFDA.

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Selective Attention: Enhancing Transformer through Principled Context Control

NeurIPS
2024

Zhang, Xuechen, Chang, Xiangyu, Li, Mingchen, Roy-Chowdhury, Amit, Chen, Jiasi, Oymak, Samet

The attention mechanism within the transformer architecture enables the model to weigh and combine tokens based on their relevance to the query. While self-attention has enjoyed major success, it notably treats all queries q in the same way by applying the mapping V⊤softmax(Kq), where V,K are the value and key embeddings respectively. In this work, we argue that this uniform treatment hinders the ability to control contextual sparsity and relevance. As a solution, we introduce the Selective Self-Attention (SSA) layer that augments the softmax nonlinearity with a principled temperature scaling strategy. By controlling temperature, SSA adapts the contextual sparsity of the attention map to the query embedding and its position in the context window. Through theory and experiments, we demonstrate that this alleviates attention dilution, aids the optimization process, and enhances the model's ability to control softmax spikiness of individual queries. We also incorporate temperature scaling for value embeddings and show that it boosts the model's ability to suppress irrelevant/noisy tokens. Notably, SSA is a lightweight method which introduces less than 0.5\% new parameters through a weight-sharing strategy and can be fine-tuned on existing LLMs. Extensive empirical evaluations demonstrate that SSA-equipped models achieve a noticeable and consistent accuracy improvement on language modeling benchmarks.

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Individualized Privacy Accounting via Subsampling with Applications in Combinatorial Optimization

ICML
2024

Badih Ghazi, Pritish Kamath, Ravi Kumar, Pasin Manurangsi, Adam Sealfon

In this work, we give a new technique for analyzing individualized privacy accounting via the following simple observation: if an algorithm is one-sided add-DP, then its subsampled variant satisfies two-sided DP. From this, we obtain several improved algorithms for private combinatorial optimization problems, including decomposable submodular maximization and set cover. Our error guarantees are asymptotically tight and our algorithm satisfies pure-DP while previously known algorithms (Gupta et al., 2010; Chaturvedi et al., 2021) are approximate-DP. We also show an application of our technique beyond combinatorial optimization by giving a pure-DP algorithm for the shifting heavy hitter problem in a stream; previously, only an approximate-DP algorithm was known (Kaplan et al., 2021; Cohen & Lyu, 2023).

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Discrete Diffusion for Bundle Construction

ICLR
2026

Teng Tu, Ai Li, Yunshan Ma, Shuo Xu, Xiaohao Liu, Haokai Ma, Liang Pang, Tat-Seng Chua

As a central task in product bundling, bundle construction aims to select a subset of items from large item catalogs to build an entire bundle or, more practically, complete a partial bundle. Existing methods often rely on the sequential construction paradigm that predicts items one at a time, nevertheless, this paradigm is fundamentally unsuitable for the essentially unordered bundles. In contrast, non-sequential methods model a bundle as a set, but still face two dimensionality curses: the combinatorial space grows exponentially with both bundle length and catalog size. Accordingly, we identify two technical challenges: 1) how to effectively and efficiently model the higher-order intra-bundle relations with the growth of bundle length; and 2) how to learn item representations that remain discriminative while avoiding search directly over a huge item catalog. To address these challenges, we propose DDBC, a Discrete Diffusion model for Bundle Construction. DDBC leverages a masked denoising diffusion process to build bundles non-sequentially, capturing joint dependencies among items without relying on a fixed decoding order, thereby partially alleviating the combinatorial challenge introduced by increasing bundle length. To mitigate the curse of large catalog size, we integrate residual vector quantization (RVQ), which compresses item embeddings into discrete codes drawn from a globally shared codebook, enabling more efficient search while retaining semantic granularity. We evaluate our method on real-world bundle construction datasets of music playlist continuation and fashion outfit completion, and the experimental results show that DDBC can achieve more than 100\% relative performance improvements compared with state-of-the-art baseline methods. Ablation and model analyses further confirm the effectiveness of both the diffusion backbone and the RVQ tokenizer, with gains becoming more pronounced for longer bundles and larger catalogs. Our code is available at https://github.com/241416/DDBC.

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Understanding the Expressivity and Trainability of Fourier Neural Operator: A Mean-Field Perspective

NeurIPS
2024

Koshizuka, Takeshi, Fujisawa, Masahiro, Tanaka, Yusuke, Sato, Issei

In this paper, we explores the expressivity and trainability of the Fourier Neural Operator (FNO). We establish a mean-field theory for the FNO, analyzing the behavior of the random FNO from an \emph{edge of chaos} perspective. Our investigation into the expressivity of a random FNO involves examining the ordered-chaos phase transition of the network based on the weight distribution. This phase transition demonstrates characteristics unique to the FNO, induced by mode truncation, while also showcasing similarities to those of densely connected networks. Furthermore, we identify a connection between expressivity and trainability: the ordered and chaotic phases correspond to regions of vanishing and exploding gradients, respectively. This finding provides a practical prerequisite for the stable training of the FNO. Our experimental results corroborate our theoretical findings.

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Posterior Mean Matching: Generative Modeling through Online Bayesian Inference

AISTATS
2025

Sebastian Salazar, Michal Kucer, Yixin Wang, Emily Casleton, David Blei

This paper introduces posterior mean matching (PMM), a new method for generative modeling that is grounded in Bayesian inference. PMM uses conjugate pairs of distributions to model complex data of various modalities like images and text, offering a flexible alternative to existing methods like diffusion models. PMM models iteratively refine noisy approximations of the target distribution using updates from online Bayesian inference. PMM is flexible because its mechanics are based on general Bayesian models. We demonstrate this flexibility by developing specialized examples: a generative PMM model of real-valued data using the Normal-Normal model, a generative PMM model of count data using a Gamma-Poisson model, and a generative PMM model of discrete data using a Dirichlet-Categorical model. For the Normal-Normal PMM model, we establish a direct connection to diffusion models by showing that its continuous-time formulation converges to a stochastic differential equation (SDE). Additionally, for the Gamma-Poisson PMM, we derive a novel SDE driven by a Cox process, which is a significant departure from traditional Brownian motion-based generative models. PMMs achieve performance that is competitive with generative models for language modeling and image generation.

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Mixed-Feature Logistic Regression Robust to Distribution Shifts

AISTATS
2025

Qingshi Sun, Nathan Justin, Andres Gomez, Phebe Vayanos

Logistic regression models are widely used in the social and behavioral sciences and in high-stakes domains, due to their simplicity and interpretability properties. At the same time, such domains are permeated by distribution shifts, where the distribution generating the data changes between training and deployment. In this paper, we study a distributionally robust logistic regression problem that seeks the model that will perform best against adversarial realizations of the data distribution drawn from a suitably constructed Wasserstein ambiguity set. Our model and solution approach differ from prior work in that we can capture settings where the likelihood of distribution shifts can vary across features, significantly broadening the applicability of our model relative to the state-of-the-art. We propose a graph-based solution approach that can be integrated into off-the-shelf optimization solvers. We evaluate the performance of our model and algorithms on numerous publicly available datasets. Our solution achieves a 408x speed-up relative to the state-of-the-art. Additionally, compared to the state-of-the-art, our model reduces average calibration error by up to 36.19% and worst-case calibration error by up to 41.70%, while increasing the average area under the ROC curve (AUC) by up to 18.02% and worst-case AUC by up to 48.37%.

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Personalizing Low-Rank Bayesian Neural Networks Via Federated Learning

AISTATS
2025

Boning Zhang, Dongzhu Liu, Osvaldo Simeone, Guanchu Wang, Dimitrios Pezaros, Guangxu Zhu

To support real-world decision-making, it is crucial for models to be well-calibrated, i.e., to assign reliable confidence estimates to their predictions. Uncertainty quantification is particularly important in personalized federated learning (PFL), as participating clients typically have small local datasets, making it difficult to unambiguously determine optimal model parameters. Bayesian PFL (BPFL) methods can potentially enhance calibration, but they often come with considerable computational and memory requirements due to the need to track the variances of all the individual model parameters. Furthermore, different clients may exhibit heterogeneous uncertainty levels owing to varying local dataset sizes and distributions. To address these challenges, we propose LR-BPFL, a novel BPFL method that learns a global deterministic model along with personalized low-rank Bayesian corrections. To tailor the local model to each client’s inherent uncertainty level, LR-BPFL incorporates an adaptive rank selection mechanism. We evaluate LR-BPFL across a variety of datasets, demonstrating its advantages in terms of calibration, accuracy, as well as computational and memory requirements. The code is available at r̆lhttps://github.com/Bernie0115/LR-BPFL.

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What do Graph Neural Networks learn? Insights from Tropical Geometry

NeurIPS
2024

Pham, Tuan Anh, Garg, Vikas

Graph neural networks (GNNs) have been analyzed from multiple perspectives, including the WL-hierarchy, which exposes limits on their expressivity to distinguish graphs. However, characterizing the class of functions that they learn has remained unresolved. We address this fundamental question for message passing GNNs under ReLU activations, i.e., the de-facto choice for most GNNs.We first show that such GNNs learn tropical rational signomial maps or continuous piecewise linear functions, establishing an equivalence with feedforward networks (FNNs). We then elucidate the role of the choice of aggregation and update functions, and derive the first general upper and lower bounds on the geometric complexity (i.e., the number of linear regions), establishing new results for popular architectures such as GraphSAGE and GIN. We also introduce and theoretically analyze several new architectures to illuminate the relative merits of the feedforward and the message passing layers, and the tradeoffs involving depth and number of trainable parameters. Finally, we also characterize the decision boundary for node and graph classification tasks.

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Adaptive Spline Networks

NeurIPS
1990

Friedman, Jerome

A network based on splines is described. It automatically adapts the num(cid:173) ber of units, unit parameters, and the architecture of the network for each application.

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Adversarial Vulnerabilities in Large Language Models for Time Series Forecasting

AISTATS
2025

Fuqiang Liu, Sicong Jiang, Luis Miranda-Moreno, Seongjin Choi, Lijun Sun

Large Language Models (LLMs) have recently demonstrated significant potential in the field of time series forecasting, offering impressive capabilities in handling complex temporal data. However, their robustness and reliability in real-world applications remain under-explored, particularly concerning their susceptibility to adversarial attacks. In this paper, we introduce a targeted adversarial attack framework for LLM-based time series forecasting. By employing both gradient-free and black-box optimization methods, we generate minimal yet highly effective perturbations that significantly degrade the forecasting accuracy across multiple datasets and LLM architectures. Our experiments, which include models like LLMTime with GPT-3.5, GPT-4, LLaMa, and Mistral, TimeGPT, and TimeLLM show that adversarial attacks lead to much more severe performance degradation than random noise, and demonstrate the broad effectiveness of our attacks across different LLMs. The results underscore the critical vulnerabilities of LLMs in time series forecasting, highlighting the need for robust defense mechanisms to ensure their reliable deployment in practical applications. The code repository can be found at r̆lhttps://github.com/JohnsonJiang1996/AdvAttack_LLM4TS.

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Phased Consistency Models

NeurIPS
2024

Wang, Fu-Yun, Huang, Zhaoyang, Bergman, Alexander, Shen, Dazhong, Gao, Peng, Lingelbach, Michael, Sun, Keqiang, Bian, Weikang, Song, Guanglu, Liu, Yu, Wang, Xiaogang, Li, Hongsheng

Consistency Models (CMs) have made significant progress in accelerating the generation of diffusion models. However, their application to high-resolution, text-conditioned image generation in the latent space remains unsatisfactory. In this paper, we identify three key flaws in the current design of Latent Consistency Models~(LCMs). We investigate the reasons behind these limitations and propose Phased Consistency Models (PCMs), which generalize the design space and address the identified limitations. Our evaluations demonstrate that PCMs outperform LCMs across 1--16 step generation settings. While PCMs are specifically designed for multi-step refinement, they achieve comparable 1-step generation results to previously state-of-the-art specifically designed 1-step methods. Furthermore, we show the methodology of PCMs is versatile and applicable to video generation, enabling us to train the state-of-the-art few-step text-to-video generator. Our code is available at https://github.com/G-U-N/Phased-Consistency-Model.

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AbdCTBench: Learning Clinical Biomarker Representations from Abdominal Surface Geometry

ICLR
2026

Muhammad Ahmed Chaudhry, Suhana Bedi, Pola Lydia Lagari, Brian Layden, William Galanter, Ayis Pyrros, Sanmi Koyejo

Body composition analysis through CT and MRI imaging provides critical insights for cardio-metabolic health assessment but remains limited by accessibility barriers including radiation exposure, high costs, and infrastructure requirements. We present AbdCTBench, a large-scale dataset containing 23,506 CT-derived abdominal surface meshes from 18,719 patients, paired with 87 comorbidity labels, 31 specific diagnosis codes, and 16 CT-derived biomarkers. Our key insight is that external surface geometry is predictive of internal tissue composition, enabling accessible health screening through consumer devices. We establish comprehensive benchmarks across seven computer vision architectures (ResNet-18/34/50, DenseNet-121, EfficientNet-B0, ViT-Small, Swin Transformer-Base), demonstrating that models can learn robust surface-to-biomarker representations directly from 2D mesh projections. Our best-performing models achieve clinically relevant accuracy: age prediction with MAE 6.22 years (R²=0.757), mortality prediction with AUROC 0.839, and diabetes (with chronic complications) detection with AUROC 0.801. Notably, smaller architectures consistently matched or surpassed larger models, while medical-domain pre-training (RadImageNet) and self-supervised pre-training (DINOv2) showed competitive but not superior performance. AbdCTBench represents the largest publicly available dataset bridging external body geometry with internal clinical measurements, enabling future research in accessible medical AI. We plan to release the dataset, evaluation protocols, and baseline models to accelerate research in representation learning for medical applications, immediately following the review period.

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Proximalized Preference Optimization for Diverse Feedback Types: A Decomposed Perspective on DPO

NeurIPS
2025

Kaiyang Guo, Yinchuan Li, Zhitang Chen

Direct alignment methods typically train large language models (LLMs) by contrasting the likelihoods of preferred and dispreferred responses. While effective for matching relative preferences, these methods have been widely observed to depress the absolute likelihoods of example responses. Consequently, aligned models often exhibit behaviors that deviate from expected patterns, resembling the well‑known reward‑hacking effect even in the absence of an explicit reward model. This phenomenon exposes a fundamental limitation of contrastive alignment, which we characterize as likelihood underdetermination. In this work, we revisit direct preference optimization (DPO)—the seminal direct alignment method—and show that its loss admits a principled decomposition. The resulting reformulation not only extends naturally to a broader range of feedback types, but also sheds light on the origin of likelihood underdetermination. In particular, we identify that the standard DPO implementation implicitly oversimplifies a regularizer in the reformulated loss, and restoring its full version effectively resolves the underdetermination. Building on these insights, we introduce PRoximalized PReference Optimization (PRO), a unified alignment method that handles diverse feedback types while eliminating likelihood underdetermination through an efficient approximation of the full regularizer. Empirical evaluations demonstrate the consistent superiority of PRO over existing methods across pairwise, binary and scalar feedback.

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Multivariate Dynamic Mediation Analysis under a Reinforcement Learning Framework

NeurIPS
2025

Lan Luo, Chengchun Shi, Jitao Wang, Zhenke Wu, Lexin Li

Mediation analysis is an important analytic tool commonly used in a broad range of scientific applications. In this article, we study the problem of mediation analysis when there are multivariate and conditionally dependent mediators, and when the variables are observed over multiple time points. The problem is challenging, because the effect of a mediator involves not only the path from the treatment to this mediator itself at the current time point, but also all possible paths pointed to this mediator from its upstream mediators, as well as the carryover effects from all previous time points. We propose a novel multivariate dynamic mediation analysis approach. Drawing inspiration from the Markov decision process model that is frequently employed in reinforcement learning, we introduce a Markov mediation process paired with a system of time-varying linear structural equation models to formulate the problem. We then formally define the individual mediation effect, built upon the idea of simultaneous interventions and intervention calculus. We next derive the closed-form expression, propose an iterative estimation procedure under the Markov mediation process model, {and develop a bootstrap method to infer the individual mediation effect}. We study both the asymptotic property and the empirical performance of the proposed methodology, and further illustrate its usefulness with a mobile health application.

Cross-model Control: Improving Multiple Large Language Models in One-time Training

NeurIPS
2024

Wu, Jiayi, Sun, Hao, Cai, Hengyi, Su, Lixin, Wang, Shuaiqiang, Yin, Dawei, Li, Xiang, Gao, Ming

The number of large language models (LLMs) with varying parameter scales and vocabularies is increasing. While they deliver powerful performance, they also face a set of common optimization needs to meet specific requirements or standards, such as instruction following or avoiding the output of sensitive information from the real world. However, how to reuse the fine-tuning outcomes of one model to other models to reduce training costs remains a challenge. To bridge this gap, we introduce Cross-model Control (CMC), a method that improves multiple LLMs in one-time training with a portable tiny language model. Specifically, we have observed that the logit shift before and after fine-tuning is remarkably similar across different models. Based on this insight, we incorporate a tiny language model with a minimal number of parameters. By training alongside a frozen template LLM, the tiny model gains the capability to alter the logits output by the LLMs. To make this tiny language model applicable to models with different vocabularies, we propose a novel token mapping strategy named PM-MinED. We have conducted extensive experiments on instruction tuning and unlearning tasks, demonstrating the effectiveness of CMC. Our code is available at https://github.com/wujwyi/CMC

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Offline Multi-task Transfer RL with Representational Penalization

AISTATS
2025

Avinandan Bose, Simon Shaolei Du, Maryam Fazel

We study the problem of representational transfer in offline Reinforcement Learning (RL), where a learner has access to episodic data from a number of source tasks collected a priori, and aims to learn a shared representation to be used in finding a good policy for a target task. Unlike in online RL where the agent interacts with the environment while learning a policy, in the offline setting there cannot be such interactions in either the source tasks or the target task; thus multi-task offline RL can suffer from incomplete coverage. We propose an algorithm to compute pointwise uncertainty measures for the learnt representation in low-rank MDPs, and establish a data-dependent upper bound for the suboptimality of the learnt policy for the target task. Our algorithm leverages the collective exploration done by source tasks to mitigate poor coverage at some points by a few tasks, thus overcoming the limitation of needing uniformly good coverage for a meaningful transfer by existing offline algorithms. We complement our theoretical results with empirical evaluation on a rich-observation MDP which requires many samples for complete coverage. Our findings illustrate the benefits of penalizing and quantifying the uncertainty in the learnt representation.

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Agentic Context Engineering: Evolving Contexts for Self-Improving Language Models

ICLR
2026

Qizheng Zhang, Changran Hu, Shubhangi Upasani, Boyuan Ma, Fenglu Hong, Vamsidhar Kamanuru, Jay Rainton, Chen Wu, Mengmeng Ji, Hanchen Li, Urmish Thakker, James Y Zou, Kunle Olukotun

Large language model (LLM) applications such as agents and domain-specific reasoning increasingly rely on *context adaptation*: modifying inputs with instructions, strategies, or evidence, rather than weight updates. Prior approaches improve usability but often suffer from brevity bias, which drops domain insights for concise summaries, and from context collapse, where iterative rewriting erodes details over time. We introduce ACE (**A**gentic **C**ontext **E**ngineering), a framework that treats contexts as evolving playbooks that accumulate, refine, and organize strategies through a modular process of generation, reflection, and curation. ACE prevents collapse with structured, incremental updates that preserve detailed knowledge and scale with long-context models. Across agent and domain-specific benchmarks, ACE optimizes contexts both offline (e.g., system prompts) and online (e.g., agent memory), consistently outperforming strong baselines: +10.6\% on agents and +8.6\% on finance, while significantly reducing adaptation latency and rollout cost. Notably, ACE could adapt effectively without labeled supervision and instead by leveraging natural execution feedback. On the AppWorld leaderboard, ACE matches the top-ranked production-level agent on the overall average and surpasses it on the harder test-challenge split, despite using a smaller open-source model. These results show that comprehensive, evolving contexts enable scalable, efficient, and self-improving LLM systems with low overhead.

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How Do Medical MLLMs Fail? A Study on Visual Grounding in Medical Images

ICLR
2026

Guimeng Liu, Tianze Yu, Somayeh Ebrahimkhani, Shawn Lin, Kok Pin Ng, Man Cheung

Generalist multimodal large language models (MLLMs) have achieved impressive performance across a wide range of vision-language tasks. However, their performance on medical tasks—particularly in zero-shot settings where generalization is critical—remains suboptimal. A key research gap is the limited understanding of why medical MLLMs underperform in medical image interpretation. **In this work**, we present a pioneering systematic investigation into the visual grounding capabilities of state-of-the-art medical MLLMs. To disentangle *visual grounding* from *semantic grounding*, we design VGMED, a novel evaluation dataset developed with expert clinical guidance, explicitly assessing the visual grounding capability of medical MLLMs. We introduce new quantitative metrics and conduct detailed qualitative analyses. Our study across **eight** state-of-the-art (SOTA) medical MLLMs validates that they often fail to ground their predictions in clinically relevant image regions. We note that this finding is specific to medical image analysis; in contrast, prior work has shown that MLLMs are capable of grounding their predictions in the correct image regions when applied to natural scene images. Motivated by these findings, we propose VGRefine, a simple yet effective inference-time method that refines attention distribution to improve visual grounding in medical settings. Our approach achieves SOTA performance across 6 diverse Med-VQA benchmarks (over 110K VQA samples from 8 imaging modalities) without requiring additional training or external expert models. Overall, our work, for the first time, systematically validates inadequate visual grounding as one of the key contributing factors for medical MLLMs' under-performance. Additional experiments are included in the Supp. Project Page: https://guimeng-leo-liu.github.io/Medical-MLLMs-Fail/

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Bayesian Structure Scores for Probabilistic Circuits

AISTATS
2023

Yang Yang, Gennaro Gala, Robert Peharz

Probabilistic circuits (PCs) are a prominent representation of probability distributions with tractable inference. While parameter learning in PCs is rigorously studied, structure learning is often more based on heuristics than on principled objectives. In this paper, we develop Bayesian structure scores for deterministic PCs, i.e., the structure likelihood with parameters marginalized out, which are well known as rigorous objectives for structure learning in probabilistic graphical models. When used within a greedy cutset algorithm, our scores effectively protect against overfitting and yield a fast and almost hyper-parameter-free structure learner, distinguishing it from previous approaches. In experiments, we achieve good trade-offs between training time and model fit in terms of log-likelihood. Moreover, the principled nature of Bayesian scores unlocks PCs for accommodating frameworks such as structural expectation-maximization.

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Robust Explanations of Graph Neural Networks via Graph Curvatures

NeurIPS
2025

Yazheng Liu, Xi Zhang, Sihong Xie, Hui Xiong

Explaining graph neural networks (GNNs) is a key approach to improve the trustworthiness of GNN in high-stakes applications, such as finance and healthcare. However, existing methods are vulnerable to perturbations, raising concerns about explanation reliability. Prior methods enhance explanation robustness using model retraining or explanation ensemble, with certain weaknesses. Retraining leads to models that are different from the original target model and misleading explanations, while ensemble can produce contradictory results due to different inputs or models. To improve explanation robustness without the above weaknesses, we take an unexplored route and exploit the two edge geometry properties curvature and resistance to enhance explanation robustness. We are the first to prove that these geometric notions can be used to bound explanation robustness. We design a general optimization algorithm to incorporate these geometric properties into a wide spectrum of base GNN explanation methods to enhance the robustness of base explanations. We empirically show that our method outperforms six base explanation methods in robustness across nine datasets spanning node classification, link prediction, and graph classification tasks, improving fidelity in 80\% of the cases and achieving up to a 10\% relative improvement in robust performance. The code is available at [https://github.com/yazhengliu/Robust_explanation_curvature](https://github.com/yazhengliu/Robust_explanation_curvature).

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Thresholding Bandit Problem with Both Duels and Pulls

AISTATS
2020

Yichong Xu, Xi Chen, Aarti Singh, Artur Dubrawski

The Thresholding Bandit Problem (TBP) aims to find the set of arms with mean rewards greater than a given threshold. We consider a new setting of TBP, where in addition to pulling arms, one can also duel two arms and get the arm with a greater mean. In our motivating application from crowdsourcing, dueling two arms can be more cost-effective and time-efficient than direct pulls. We refer to this problem as TBP with Dueling Choices (TBP-DC). This paper provides an algorithm called Rank-Search (RS) for solving TBP-DC by alternating between ranking and binary search. We prove theoretical guarantees for RS, and also give lower bounds to show the optimality of it. Experiments show that RS outperforms previous baseline algorithms that only use pulls or duels.

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Bilevel Reinforcement Learning via the Development of Hyper-gradient without Lower-Level Convexity

AISTATS
2025

Yan Yang, Bin Gao, Ya-xiang Yuan

Bilevel reinforcement learning (RL), which features intertwined two-level problems, has attracted growing interest recently. The inherent non-convexity of the lower-level RL problem is, however, to be an impediment to developing bilevel optimization methods. By employing the fixed point equation associated with the regularized RL, we characterize the hyper-gradient via fully first-order information, thus circumventing the assumption of lower-level convexity. This, remarkably, distinguishes our development of hyper-gradient from the general AID-based bilevel frameworks since we take advantage of the specific structure of RL problems. Moreover, we design both model-based and model-free bilevel reinforcement learning algorithms, facilitated by access to the fully first-order hyper-gradient. Both algorithms enjoy the convergence rate \mathcalOłeft(ε−1ı˚ght). To extend the applicability, a stochastic version of the model-free algorithm is proposed, along with results on its convergence rate and sampling complexity. In addition, numerical experiments demonstrate that the hyper-gradient indeed serves as an integration of exploitation and exploration.

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Training Neural Samplers with Reverse Diffusive KL Divergence

AISTATS
2025

Jiajun He, Wenlin Chen, Mingtian Zhang, David Barber, José Miguel Hernández-Lobato

Training generative models to sample from unnormalized density functions is an important and challenging task in machine learning. Traditional training methods often rely on the reverse Kullback-Leibler (KL) divergence due to its tractability. However, the mode-seeking behavior of reverse KL hinders effective approximation of multi-modal target distributions. To address this, we propose to minimize the reverse KL along diffusion trajectories of both model and target densities. We refer to this objective as the reverse diffusive KL divergence, which allows the model to capture multiple modes. Leveraging this objective, we train neural samplers that can efficiently generate samples from the target distribution in one step. We demonstrate that our method enhances sampling performance across various Boltzmann distributions, including both synthetic multi-modal densities and n-body particle systems.

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IceCache: Memory-Efficient KV-cache Management for Long-Sequence LLMs

ICLR
2026

Yuzhen Mao, Qitong Wang, Martin Ester, Ke Li

Key-Value (KV) cache plays a crucial role in accelerating inference in large language models (LLMs) by storing intermediate attention states and avoiding redundant computation during autoregressive generation. However, its memory footprint scales linearly with sequence length, often leading to severe memory bottlenecks on resource-constrained hardware. Prior work has explored offloading KV-cache to the CPU while retaining only a subset on the GPU, but these approaches often rely on imprecise token selection and suffer performance degradation in long-generation tasks such as chain-of-thought reasoning. In this paper, we propose a novel KV-cache management strategy, IceCache, which integrates semantic token clustering with PagedAttention. By organizing semantically related tokens into contiguous memory regions managed by a hierarchical, dynamically updatable data structure, our method enables more efficient token selection and better utilization of memory bandwidth during CPU–GPU transfers. Experimental results on LongBench show that, with a 256-token budget, IceCache maintains 99\% of the original accuracy achieved by the full KV-cache model. Moreover, compared to other offloading-based methods, IceCache attains competitive or even superior latency and accuracy while using only 25\% of the KV-cache token budget, demonstrating its effectiveness in long-sequence scenarios. The code is available on our project website at https://yuzhenmao.github.io/IceCache/.

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Bypassing the Exponential Dependency: Looped Transformers Efficiently Learn In-context by Multi-step Gradient Descent

AISTATS
2025

Bo Chen, Xiaoyu Li, Yingyu Liang, Zhenmei Shi, Zhao Song

In-context learning has been recognized as a key factor in the success of Large Language Models (LLMs). It refers to the model’s ability to learn patterns on the fly from provided in-context examples in the prompt during inference. Previous studies have demonstrated that the Transformer architecture used in LLMs can implement a single-step gradient descent update by processing in-context examples in a single forward pass. Recent work has further shown that, during in-context learning, a looped Transformer can implement multi-step gradient descent updates in forward passes. However, their theoretical results require an exponential number of in-context examples, n=exp(Ømega(T)), where T is the number of loops or passes, to achieve a reasonably low error. In this paper, we study linear looped Transformers in-context learning on linear vector generation tasks. We show that linear looped Transformers can implement multi-step gradient descent efficiently for in-context learning. Our results demonstrate that as long as the input data has a constant condition number, e.g., n=O(d), the linear looped Transformers can achieve a small error by multi-step gradient descent during in-context learning. Furthermore, our preliminary experiments validate our theoretical analysis. Our findings reveal that the Transformer architecture possesses a stronger in-context learning capability than previously understood, offering new insights into the mechanisms behind LLMs and potentially guiding the better design of efficient inference algorithms for LLMs.

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Ranking on Data Manifolds

NeurIPS
2003

Zhou, Dengyong, Weston, Jason, Gretton, Arthur, Bousquet, Olivier, Schölkopf, Bernhard

The Google search engine has enjoyed huge success with its web page ranking algorithm, which exploits global, rather than local, hyperlink structure of the web using random walks. Here we propose a simple universal ranking algorithm for data lying in the Euclidean space, such as text or image data. The core idea of our method is to rank the data with respect to the intrinsic manifold structure collectively revealed by a great amount of data. Encouraging experimental results from synthetic, image, and text data illustrate the validity of our method.

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Tree-Sliced Entropy Partial Transport

NeurIPS
2025

Viet-Hoang Tran, Thanh Tran, Thanh Chu, Tam Le, Tan Nguyen

Optimal Transport (OT) has emerged as a fundamental tool in machine learning for comparing probability distributions in a geometrically meaningful manner. However, a key limitation of classical OT is its requirement that the source and target distributions have equal total mass, limiting its use in real-world settings involving imbalanced data, noise, outliers, or structural inconsistencies. Partial Transport (PT) addresses this limitation by allowing only a fraction of the mass to be transported, offering greater flexibility and robustness. Nonetheless, similar to OT, PT remains computationally expensive, as it typically involves solving large-scale linear programs—especially in high-dimensional spaces. To alleviate this computational burden, several emerging works have introduced the Tree-Sliced Wasserstein (TSW) distance, which projects distributions onto tree-metric spaces where OT problems admit closed-form solutions. Building on this line of research, we propose a novel framework that extends the tree-sliced approach to the PT setting, introducing the Partial Tree-Sliced Wasserstein (PartialTSW) distance. Our method is based on the key observation that, within tree-metric space, the PT problem can be equivalently reformulated as a standard balanced OT problem between suitably modified measures. This reformulation enables efficient computation while preserving the adaptability and robustness of partial transport. Our method proves effective across challenging tasks such as outlier removal and addressing class imbalance in image-to-image translation. Our code is publicly available at [this https URL](https://github.com/thanhqt2002/PartialTSW).

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Weighted Euclidean Distance Matrices over Mixed Continuous and Categorical Inputs for Gaussian Process Models

AISTATS
2025

Mingyu Pu, Wang Songhao, Haowei Wang, Szu Hui Ng

Gaussian Process (GP) models are widely utilized as surrogate models in scientific and engineering fields. However, standard GP models are limited to continuous variables due to the difficulties in establishing correlation structures for categorical variables. To overcome this limitation, we introduce \textbfWEighted Euclidean distance matrices \textbfGaussian \textbfProcess (WEGP). WEGP constructs the kernel function for each categorical input by estimating the Euclidean distance matrix (EDM) among all categorical choices of this input. The EDM is represented as a linear combination of several predefined base EDMs, each scaled by a positive weight. The weights, along with other kernel hyperparameters, are inferred using a fully Bayesian framework. We analyze the predictive performance of WEGP theoretically. Numerical experiments validate the accuracy of our GP model, and by WEGP, into Bayesian Optimization (BO), we achieve superior performance on both synthetic and real-world optimization problems. The code is available at: r̆lhttps://github.com/pmy0124nus/WEGP.

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Rethinking the Flat Minima Searching in Federated Learning

ICML
2024

Taehwan Lee, Sung Whan Yoon

Albeit the success of federated learning (FL) in decentralized training, bolstering the generalization of models by overcoming heterogeneity across clients still remains a huge challenge. To aim at improved generalization of FL, a group of recent works pursues flatter minima of models by employing sharpness-aware minimization in the local training at the client side. However, we observe that the global model, i.e., the aggregated model, does not lie on flat minima of the global objective, even with the effort of flatness searching in local training, which we define as flatness discrepancy. By rethinking and theoretically analyzing flatness searching in FL through the lens of the discrepancy problem, we propose a method called Federated Learning for Global Flatness (FedGF) that explicitly pursues the flatter minima of the global models, leading to the relieved flatness discrepancy and remarkable performance gains in the heterogeneous FL benchmarks.

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Constrained Synthesis with Projected Diffusion Models

NeurIPS
2024

Christopher, Jacob K, Baek, Stephen, Fioretto, Nando

This paper introduces an approach to endow generative diffusion processes the ability to satisfy and certify compliance with constraints and physical principles. The proposed method recast the traditional sampling process of generative diffusion models as a constrained optimization problem, steering the generated data distribution to remain within a specified region to ensure adherence to the given constraints.These capabilities are validated on applications featuring both convex and challenging, non-convex, constraints as well as ordinary differential equations, in domains spanning from synthesizing new materials with precise morphometric properties, generating physics-informed motion, optimizing paths in planning scenarios, and human motion synthesis.

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Sensory Modality Segregation

NeurIPS
2003

Sa, Virginia

Why are sensory modalities segregated the way they are? In this paper we show that sensory modalities are well designed for self-supervised cross-modal learning. Using the Minimizing-Disagreement algorithm on an unsupervised speech categorization task with visual (moving lips) and auditory (sound signal) inputs, we show that very informative auditory dimensions actually harm performance when moved to the visual side of the network. It is better to throw them away than to consider them part of the “visual input”. We explain this finding in terms of the statistical structure in sensory inputs.

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Adjusting Initial Noise to Mitigate Memorization in Text-to-Image Diffusion Models

NeurIPS
2025

Hyeonggeun Han, Sehwan Kim, Hyungjun Joo, Sangwoo Hong, Jungwoo Lee

Despite their impressive generative capabilities, text-to-image diffusion models often memorize and replicate training data, prompting serious concerns over privacy and copyright. Recent work has attributed this memorization to an attraction basin—a region where applying classifier-free guidance (CFG) steers the denoising trajectory toward memorized outputs—and has proposed deferring CFG application until the denoising trajectory escapes this basin. However, such delays often result in non-memorized images that are poorly aligned with the input prompts, highlighting the need to promote earlier escape so that CFG can be applied sooner in the denoising process. In this work, we show that the initial noise sample plays a crucial role in determining when this escape occurs. We empirically observe that different initial samples lead to varying escape times. Building on this insight, we propose two mitigation strategies that adjust the initial noise—either collectively or individually—to find and utilize initial samples that encourage earlier basin escape. These approaches significantly reduce memorization while preserving image-text alignment.

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AlleNoise - large-scale text classification benchmark dataset with real-world label noise

AISTATS
2025

Alicja Rączkowska, Aleksandra Osowska-Kurczab, Jacek Szczerbi\ʼnski, Kalina Jasinska-Kobus, Klaudia Nazarko

Label noise remains a challenge for training robust classification models. Most methods for mitigating label noise have been benchmarked using primarily datasets with synthetic noise. While the need for datasets with realistic noise distribution has partially been addressed by web-scraped benchmarks such as WebVision and Clothing1M, those benchmarks are restricted to the computer vision domain. With the growing importance of Transformer-based models, it is crucial to establish text classification benchmarks for learning with noisy labels. In this paper, we present AlleNoise, a new curated text classification dataset with real-world instance-dependent label noise, containing over 500,000 examples across approximately 5600 classes, complemented with a meaningful, hierarchical taxonomy of categories. The noise distribution comes from actual users of a major e-commerce marketplace, so it realistically reflects the semantics of human mistakes. In addition to the noisy labels, we provide human-verified clean labels, which help to get a deeper insight into the noise distribution, unlike web-scraped datasets typically used in the field. We demonstrate that a representative selection of established methods for learning with noisy labels is inadequate to handle such real-world noise. In addition, we show evidence that these algorithms do not alleviate excessive memorization. As such, with AlleNoise, we set a high bar for the development of label noise methods that can handle real-world label noise in text classification tasks. The code and dataset are available for download at r̆lhttps://github.com/allegro/AlleNoise.

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How many classifiers do we need?

NeurIPS
2024

Kim, Hyunsuk, Hodgkinson, Liam, Theisen, Ryan, Mahoney, Michael W.

As performance gains through scaling data and/or model size experience diminishing returns, it is becoming increasingly popular to turn to ensembling, where the predictions of multiple models are combined to improve accuracy. In this paper, we provide a detailed analysis of how the disagreement and the polarization (a notion we introduce and define in this paper) among classifiers relate to the performance gain achieved by aggregating individual classifiers, for majority vote strategies in classification tasks.We address these questions in the following ways. (1) An upper bound for polarization is derived, and we propose what we call a neural polarization law: most interpolating neural network models are 4/3-polarized. Our empirical results not only support this conjecture but also show that polarization is nearly constant for a dataset, regardless of hyperparameters or architectures of classifiers. (2) The error rate of the majority vote classifier is considered under restricted entropy conditions, and we present a tight upper bound that indicates that the disagreement is linearly correlated with the error rate, and that the slope is linear in the polarization.(3) We prove results for the asymptotic behavior of the disagreement in terms of the number of classifiers, which we show can help in predicting the performance for a larger number of classifiers from that of a smaller number. Our theoretical findings are supported by empirical results on several image classification tasks with various types of neural networks.

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Online Learning with Composite Loss Functions

COLT
2014

Ofer Dekel, Jian Ding, Tomer Koren, Yuval Peres

We study a new class of online learning problems where each of the online algorithm’s actions is assigned an adversarial value, and the loss of the algorithm at each step is a known and deterministic function of the values assigned to its recent actions. This class includes problems where the algorithm’s loss is the \emphminimum over the recent adversarial values, the \emphmaximum over the recent values, or a \emphlinear combination of the recent values. We analyze the minimax regret of this class of problems when the algorithm receives bandit feedback, and prove that when the \emphminimum or \emphmaximum functions are used, the minimax regret is \widetilde Ω(T^2/3) (so called \emphhard online learning problems), and when a linear function is used, the minimax regret is \widetilde O(\sqrtT) (so called \empheasy learning problems). Previously, the only online learning problem that was known to be provably hard was the multi-armed bandit with switching costs.

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Provable Posterior Sampling with Denoising Oracles via Tilted Transport

NeurIPS
2024

Bruna, Joan, Han, Jiequn

Score-based diffusion models have significantly advanced high-dimensional data generation across various domains, by learning a denoising oracle (or score) from datasets. From a Bayesian perspective, they offer a realistic modeling of data priors and facilitate solving inverse problems through posterior sampling. Although many heuristic methods have been developed recently for this purpose, they lack the quantitative guarantees needed in many scientific applications. This work addresses the topic from two perspectives. We first present a hardness result indicating that a generic method leveraging the prior denoising oracle for posterior sampling becomes infeasible as soon as the measurement operator is mildly ill-conditioned. We next develop the tilted transport technique, which leverages the quadratic structure of the log-likelihood in linear inverse problems in combination with the prior denoising oracle to exactly transform the original posterior sampling problem into a new one that is provably easier to sample from. We quantify the conditions under which the boosted posterior is strongly log-concave, highlighting how task difficulty depends on the condition number of the measurement matrix and the signal-to-noise ratio. The resulting general scheme is shown to match the best-known sampling methods for Ising models, and is further validated on high-dimensional Gaussian mixture models.

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Smart Vision Chip Fabricated Using Three Dimensional Integration Technology

NeurIPS
2000

Kurino, Hiroyuki, Nakagawa, M., Lee, Kang, Nakamura, Tomonori, Yamada, Yuusuke, Park, Ki, Koyanagi, Mitsumasa

The smart VISIOn chip has a large potential for application in general purpose high speed image processing systems. In order to fabricate smart vision chips including photo detector compactly, we have proposed the application of three dimensional LSI technology for smart vision chips. Three dimensional technology has great potential to realize new neuromorphic systems inspired by not only the biological function but also the biological structure. In this paper, we describe our three dimensional LSI technology for neuromorphic circuits and the design of smart vision chips .

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Finding separatrices of dynamical flows with Deep Koopman Eigenfunctions

NeurIPS
2025

Kabir Dabholkar, Omri Barak

Many natural systems, including neural circuits involved in decision making, are modeled as high-dimensional dynamical systems with multiple stable states. While existing analytical tools primarily describe behavior near stable equilibria, characterizing separatrices -- the manifolds that delineate boundaries between different basins of attraction -- remains challenging, particularly in high-dimensional settings. Here, we introduce a numerical framework leveraging Koopman Theory combined with Deep Neural Networks to effectively characterize separatrices. Specifically, we approximate Koopman Eigenfunctions (KEFs) associated with real positive eigenvalues, which vanish precisely at the separatrices. Utilizing these scalar KEFs, optimization methods efficiently locate separatrices even in complex systems. We demonstrate our approach on synthetic benchmarks, ecological network models, and high-dimensional recurrent neural networks trained on either neuroscience-inspired tasks or fit to real neural data. Moreover, we illustrate the practical utility of our method by designing optimal perturbations that can shift systems across separatrices, enabling predictions relevant to optogenetic stimulation experiments in neuroscience.

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SoFlow: Solution Flow Models for One-Step Generative Modeling

ICLR
2026

Tianze Luo, Haotian Yuan, Zhuang Liu

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from scratch. By analyzing the relationship between the velocity function and the solution function of the velocity ordinary differential equation (ODE), we propose a Flow Matching loss and a solution consistency loss to train our models. The Flow Matching loss allows our models to provide estimated velocity fields for Classifier-Free Guidance (CFG) during training, which improves generation performance. Notably, our consistency loss does not require the calculation of the Jacobian-vector product (JVP), a common requirement in recent works that is not well-optimized in deep learning frameworks like PyTorch. Experimental results indicate that, when trained from scratch using the same Diffusion Transformer (DiT) architecture and an equal number of training epochs, our models achieve better FID-50K scores than MeanFlow models on the ImageNet 256x256 dataset.

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On the Consistent Recovery of Joint Distributions from Conditionals

AISTATS
2025

Mahbod Majid, Rattana Pukdee, Vishwajeet Agrawal, Burak Varıcı, Pradeep Kumar Ravikumar

Self-supervised learning methods that mask parts of the input data and train models to predict the missing components have led to significant advances in machine learning. These approaches learn conditional distributions p(xT​∣xS​) simultaneously, where xS​ and xT​ are subsets of the observed variables. In this paper, we examine the core problem of when all these conditional distributions are consistent with some joint distribution, and whether common models used in practice can learn consistent conditionals. We explore this problem in two settings. First, for the complementary conditioning sets where S∪T is the complete set of variables, we introduce the concept of path consistency, a necessary condition for a consistent joint. Second, we consider the case where we have access to p(xT​∣xS​) for all subsets S and T. In this case, we propose the concepts of autoregressive and swap consistency, which we show are necessary and sufficient conditions for a consistent joint. For both settings, we analyze when these consistency conditions hold and show that standard discriminative models \emphmay fail to satisfy them. Finally, we corroborate via experiments that proposed consistency measures can be used as proxies for evaluating the consistency of conditionals p(xT​∣xS​), and common parameterizations may find it hard to learn true conditionals.

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UFM: A Simple Path towards Unified Dense Correspondence with Flow

NeurIPS
2025

Yuchen Zhang, Nikhil Keetha, Chenwei Lyu, Bhuvan Jhamb, Yutian Chen, Yuheng Qiu, Jay Karhade, Shreyas Jha, Yaoyu Hu, Deva Ramanan, Sebastian Scherer, Wenshan Wang

Dense image correspondence is central to many applications, such as visual odometry, 3D reconstruction, object association, and re-identification. Historically, dense correspondence has been tackled separately for wide-baseline scenarios and optical flow estimation, despite the common goal of matching content between two images. In this paper, we develop a Unified Flow \& Matching model (UFM), which is trained on unified data for pixels that are co-visible in both source and target images. UFM uses a simple, generic transformer architecture that directly regresses the (u,v) flow. It is easier to train and more accurate for large flows compared to the typical coarse-to-fine cost volumes in prior work. UFM is 28\% more accurate than state-of-the-art flow methods (Unimatch), while also having 62\% less error and 6.7x faster than dense wide-baseline matchers (RoMa). UFM is the first to demonstrate that unified training can outperform specialized approaches across both domains. This result enables fast, general-purpose correspondence and opens new directions for multi-modal, long-range, and real-time correspondence tasks.

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Towards Convergence Rate Analysis of Random Forests for Classification

NeurIPS
2020

Gao, Wei, Zhou, Zhi-Hua

Random forests have been one of the successful ensemble algorithms in machine learning. The basic idea is to construct a large number of random trees individually and make prediction based on an average of their predictions. The great successes have attracted much attention on the consistency of random forests, mostly focusing on regression. This work takes one step towards convergence rates of random forests for classification. We present the first finite-sample rate O(n^{-1/(8d+2)}) on the convergence of pure random forests for classification, which can be improved to be of O(n^{-1/(3.87d+2)}) by considering the midpoint splitting mechanism. We introduce another variant of random forests, which follow Breiman's original random forests but with different mechanisms on splitting dimensions and positions. We get a convergence rate O(n^{-{1}/(d+2)}(\ln n)^{{1}/(d+2)}) for the variant of random forests, which reaches the minimax rate, except for a factor (\ln n)^{{1}/(d+2)}, of the optimal plug-in classifier under the L-Lipschitz assumption. We achieve tighter convergence rate O(\sqrt{\ln n/n}) under proper assumptions over structural data.

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A Computation-Efficient Method of Measuring Dataset Quality based on the Coverage of the Dataset

AISTATS
2025

Beomjun Kim, Jaehwan Kim, Kangyeon Kim, Sunwoo Kim, Heejin Ahn

Evaluating dataset quality is an essential task, as the performance of artificial intelligence (AI) systems heavily depends on it. A traditional method for evaluating dataset quality involves training an AI model on the dataset and testing it on a separate test set. However, this approach requires significant computational time. In this paper, we propose a computationally efficient method for quantifying dataset quality. Specifically, our method measures how well the dataset covers the input probability distribution, ensuring that a high-quality dataset minimizes out-of-distribution inputs. We present a GPU-accelerated algorithm for approximately implementing the proposed method. We highlight three applications of our approach. First, it can evaluate the impact of data management practices, such as data cleaning and core set selection. We experimentally demonstrate that the quality assessment provided by our method strongly correlates with the traditional approach, achieving an R2≥0.985 in most cases while being 60-1200 times faster. Second, it can monitor the quality of continuously growing datasets with computation time proportional to the added data size. Finally, our method can estimate the performance of traditional methods for large datasets.

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Variational Adversarial Training Towards Policies with Improved Robustness

AISTATS
2025

Juncheng Dong, Hao-Lun Hsu, Qitong Gao, Vahid Tarokh, Miroslav Pajic

Reinforcement learning (RL), while being the benchmark for policy formulation, often struggles to deliver robust solutions across varying scenarios, leading to marked performance drops under environmental perturbations. Traditional adversarial training, based on a two-player max-min game, is known to bolster the robustness of RL agents, but it faces challenges: first, the complexity of the worst-case optimization problem may induce \emphover-optimism, and second, the choice of a specific set of potential adversaries might lead to \emphover-pessimism by considering implausible scenarios. In this work, we first observe that these two challenges do not balance out each other. Thus, we propose to apply variational optimization to optimize over the worst-case distribution of the adversary instead of a single worst-case adversary. Moreover, to counteract over-optimism, we train the RL agent to maximize the lower quantile of the cumulative rewards under worst-case adversary distribution. Our novel algorithm demonstrates a significant advancement over existing robust RL methods, corroborating the importance of the identified challenges and the effectiveness of our approach. To alleviate computational overhead associated with the proposed approach, we also propose a simplified version with lower computational burden and only minimal performance degradation. Extensive experiments validate that our approaches consistently yield policies with superior robustness.

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Deep Continuous-Time State-Space Models for Marked Event Sequences

NeurIPS
2025

Yuxin Chang, Alex Boyd, Cao (Danica) Xiao, Taha Kass-Hout, Parminder Bhatia, Padhraic Smyth, andrew warrington

Marked temporal point processes (MTPPs) model sequences of events occurring at irregular time intervals, with wide-ranging applications in fields such as healthcare, finance and social networks. We propose the _state-space point process_ (S2P2) model, a novel and performant model that leverages techniques derived for modern deep state-space models (SSMs) to overcome limitations of existing MTPP models, while simultaneously imbuing strong inductive biases for continuous-time event sequences that other discrete sequence models (i.e., RNNs, transformers) do not capture. Inspired by the classical linear Hawkes processes, we propose an architecture that interleaves stochastic jump differential equations with nonlinearities to create a highly expressive intensity-based MTPP model, without the need for restrictive parametric assumptions for the intensity. Our approach enables efficient training and inference with a parallel scan, bringing linear complexity and sublinear scaling while retaining expressivity to MTPPs. Empirically, S2P2 achieves state-of-the-art predictive likelihoods across eight real-world datasets, delivering an average improvement of 33% over the best existing approaches.

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Straight-Line Diffusion Model for Efficient 3D Molecular Generation

NeurIPS
2025

Yuyan Ni, Shikun Feng, Haohan Chi, Bowen Zheng, Huan-ang Gao, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this problem, by formulating the diffusion process to follow a linear trajectory. The proposed process aligns well with the noise sensitivity characteristic of molecular structures and uniformly distributes reconstruction effort across the generative process, thus enhancing learning efficiency and efficacy. Consequently, SLDM achieves state-of-the-art performance on 3D molecule generation benchmarks, delivering a 100-fold improvement in sampling efficiency.

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Active Feature Acquisition for Personalised Treatment Assignment

AISTATS
2025

Julianna Piskorz, Nicolás Astorga, Jeroen Berrevoets, Mihaela van der Schaar

Making treatment effect estimation actionable for personalized decision-making requires overcoming the costs and delays of acquiring necessary features. While many machine learning models estimate Conditional Average Treatment Effects (CATE), they mostly assume that \emphall relevant features are readily available at prediction time – a scenario that is rarely realistic. In practice, acquiring features, such as medical tests, can be both expensive and time-consuming, highlighting the need for strategies that select the most informative features for each individual, enhancing decision accuracy while controlling costs. Existing active feature acquisition (AFA) methods, developed for supervised learning, fail to address the unique challenges of CATE, such as confounding, overlap, and the structural similarities of potential outcomes under different treatments. To tackle these challenges, we propose specialised feature acquisition metrics and estimation strategies tailored to the CATE setting. We demonstrate the effectiveness of our methods through experiments on synthetic datasets designed to reflect common biases and data issues. In doing so, this work aims to bridge the gap between cutting-edge CATE estimation techniques and their practical, cost-efficient application in personalised treatment assignment.

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SPELL: Self-Play Reinforcement Learning for Evolving Long-Context Language Models

ICLR
2026

Ziyi Yang, Weizhou Shen, Chenliang Li, Ruijun Chen, Fanqi Wan, Ming Yan, Xiaojun Quan, Fei Huang

Progress in long-context reasoning for large language models (LLMs) has lagged behind other recent advances. This gap arises not only from the intrinsic difficulty of processing long texts, but also from the scarcity of reliable human annotations and programmatically verifiable reward signals. In this paper, we propose SPELL, a multi-role self-play reinforcement learning framework that enables scalable, label-free optimization for long-context reasoning. SPELL integrates three cyclical roles—questioner, responder, and verifier—within a single model to enable continual self-improvement. The questioner generates questions from raw documents paired with reference answers; the responder learns to solve these questions based on the documents; and the verifier evaluates semantic equivalence between the responder’s output and the questioner's reference answer, producing reward signals to guide continual training. To stabilize training, we introduce an automated curriculum that gradually increases document length and a reward function that adapts question difficulty to the model’s evolving capabilities. Extensive experiments on six long-context benchmarks show that SPELL consistently improves performance across diverse LLMs and outperforms equally sized models fine-tuned on large-scale annotated data. Notably, SPELL achieves an average 7.6-point gain in pass@8 on the strong reasoning model Qwen3-30B-A3B-Thinking, raising its performance ceiling and showing promise for scaling to even more capable models. Our code is available at https://github.com/Tongyi-Zhiwen/Qwen-Doc.

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