论文检索

Social Aspects · Privacy

Alina Ene, Huy L Nguyen, Ta Duy Nguyen, Adrian Vladu

We study differentially private approximation algorithms for positive linear programs (LPs with nonnegative coefficients and variables), focusing on the fundamental families of packing, covering, and mixed packing-covering formulations. We focus on the high-sensitivity, constraint-private regime of Hsu-Roth-Roughgarden-Ullman (ICALP 2014), where neighboring instances may differ by an arbitrary single constraint, so one cannot hope to approximately satisfy every constraint under privacy. We give private solvers that return approximate solutions while violating only a controlled number of constraints. Our algorithms improve the prior instance-dependent guarantees, and also yield new data-independent bounds that depend only on the dimension. Our techniques involve a dense multiplicative weights update method developed from a regularized dual viewpoint, which we analyze in a way that exploits structure specific to positive LPs.

General Machine Learning · Online Learning, Active Learning and Bandits

Abdelhamid Ezzerg, Ilija Bogunovic, Jeremias Knoblauch

Bayesian Optimization is critically vulnerable to extreme outliers. Existing provably robust methods typically assume a bounded cumulative corruption budget, which makes them defenseless against even a single corruption of sufficient magnitude. To address this, we introduce a new adversary whose budget is only bounded in the frequency of corruptions, not in their magnitude. We then derive RCGP-UCB, an algorithm coupling the upper confidence bound (UCB) approach with a Robust Conjugate Gaussian Process (RCGP). We present stable and adaptive versions of RCGP-UCB, and prove that they achieve sublinear regret in the presence of up to $O(T^{1/4})$ and $O(T^{1/7})$ corruptions with possibly infinite magnitude. This robustness comes at near zero cost: without outliers, RCGP-UCB's regret bounds match those of the standard GP-UCB algorithm.

Optimization · Non-Convex

Luxuan Li, Xiao Wang, Chunfeng Cui

In this paper, we study a general class of nonconvex constrained stochastic problems with difference-of-convex (DC) regularization, where the feasible set is possibly nonconvex, and the concave part of the DC regularizer is allowed to be nonsmooth. The fundamental challenge lies in maintaining feasibility for nonconvex constraints while achieving favorable oracle complexity. Although single-loop algorithms are efficient in solving unconstrained DC optimization problems, their potential for constrained optimization with DC structure remains largely unexplored. To address this gap, we develop **MoSSP**, a **Mo**mentum-based **S**ingle-loop **S**tochastic **P**enalty method for such problems with provable complexity guarantee. The key idea is to perform a single stochastic proximal-gradient update that approximates the gradient of the Moreau envelope of the composite term, which consists of the penalty function and the convex component of the DC regularizer. Simultaneously, the proximal mapping of its concave component is computed in parallel. We derive two algorithm variants: a Polyak-momentum version with $\mathcal{O}(\varepsilon^{-4})$ oracle complexity for finding stochastic $\varepsilon$-KKT points, and an improved $\mathcal{O}(\varepsilon^{-3})$ version incorporating recursive momentum. Experiment results demonstrate the effectiveness of our proposed algorithms.

Applications · Health / Medicine

Sai Advaith Maddipatla, Anar Rzayev, Marco Pegoraro, Ailie Marx, Martin Pacesa, Paul Schanda, Sanketh Vedula, Alexander Bronstein

Protein function relies on dynamic conformational ensembles, yet current generative models like AlphaFold3 (AF3) often fail to produce ensembles that match experimental data. Recent experiment-guided generators attempt to address this by steering the reverse diffusion process. However, these methods are limited by fixed sampling horizons and sensitivity to initialization, often yielding thermodynamically implausible results. We introduce a general inference-time optimization framework to solve these challenges. First, we optimize over latent representations to maximize ensemble log-likelihood, rather than perturbing structures post hoc. This approach eliminates dependence on diffusion length, removes initialization bias, and easily incorporates external constraints. Second, we present novel sampling schemes for drawing Boltzmann-weighted ensembles. By combining structural priors from AF3 with force-field–based priors, we sample from their product distribution while balancing experimental likelihoods. Our results show that this framework consistently outperforms state-of-the-art guidance, improving diversity, physical energy, and agreement with data in X-ray crystallography and NMR, sometimes fitting the experimental data better than deposited PDB structures. Finally, inference-time optimization experiments maximizing iPTM scores reveal that perturbing MSA embeddings can artificially inflate model confidence. This exposes a vulnerability in current design metrics, whose mitigation could offer a pathway to reduce false discovery rates in binder engineering.

Social Aspects · Alignment

Yuanshuai Li, Yuping Yan, Junfeng Tang, Zeqi Zheng, Yaochu Jin

Multimodal Large Language Models (MLLMs) have significantly improved the performance of various tasks, but continue to suffer from visual hallucinations, a critical issue where generated responses contradict visual evidence. While Direct Preference Optimization (DPO) is widely used for alignment, its application to MLLMs often fails to capture fine-grained semantic differences and encourages shortcut learning. To address these challenges, we propose Semantic Curriculum Preference Optimization (SCPO), a novel framework for MLLM alignment. SCPO employs a progressive, easy-to-hard curriculum built upon our Semantic Curriculum Preference Pairs dataset, which provides fine-grained semantic contrasts sorted by difficulty. This curriculum is trained with a dynamic reference model and a novel symmetric, bidirectional objective to facilitate simultaneous learning from both textual and visual preferences. To our knowledge, SCPO is the first framework to unify semantics, symmetry, and curriculum for MLLMs alignment, effectively mitigating visual hallucinations. Extensive experiments on LLaVA models across various scales and versions validate that SCPO demonstrates superior performance compared to baseline models on multiple hallucination benchmarks, reducing the hallucination rate by up to 62.9%. Moreover, evaluations on generalized benchmarks show that SCPO improves factuality while preserving general capabilities, with its performance remaining stable across general vision-language benchmarks.

Social Aspects · Alignment

Yuanshuai Li, Yuping Yan, Jirui Han, Fei Ming, Lingjuan Lyu, Yaochu Jin

Hallucination remains a fundamental challenge for Multimodal Large Language Models (MLLMs). While Direct Preference Optimization (DPO) is a key alignment framework, existing approaches often rely heavily on costly external evaluators for scoring or rewriting, incurring off-policy learnability gaps and discretization loss. Due to the lack of access to internal states, such feedback overlooks the fine-grained conflicts between different modalities that lead to hallucinations during generation. To address this issue, we propose IRIS (Implicit Reward-Guided Internal Sifting), which leverages continuous implicit rewards in the native log-probability space to preserve full information density and capture internal modal competition. This on-policy paradigm eliminates learnability gaps by utilizing self-generated preference pairs. By sifting these pairs based on multimodal implicit rewards, IRIS ensures that optimization is driven by signals that directly resolve modal conflicts. Extensive experiments demonstrate that IRIS achieves highly competitive performance on key hallucination benchmarks using only 5.7k samples, without requiring any external feedback during preference alignment. These results confirm that IRIS provides an efficient and principled paradigm for mitigating MLLM hallucinations.

Applications · Neuroscience, Cognitive Science

Haorui Sun, Ardyn Olszko, Niharika Singh, David Jangraw

We present Reading Observed At Mindless Moments (ROAMM), a large-scale multimodal dataset comprising 50 hours of simultaneous EEG and eye-tracking recorded during naturalistic multi-page reading from 44 participants, with annotations including eye events, page-level comprehension scores, and word-level mind-wandering (MW) labels obtained via a retrospective self-report paradigm. We introduce a standardized evaluation protocol for MW detection under leave-one-subject-out evaluation, achieving up to 0.609 AUROC using supervised models. We also report results for EEG-to-text decoding trained on non-MW segments and show that decoding performance decreases when MW-labeled segments are included. Overall, ROAMM provides a benchmark dataset for MW detection and EEG-to-text decoding tasks, and enables the study of attention-related degradation in language decoding from brain activity in naturalistic reading.

Deep Learning · Large Language Models

Qianhao Yuan, Yanjiang Liu, Guozhao Mo, Yaojie Lu, Hongyu Lin, Jia Zheng, Ben He, Xianpei Han, Le Sun

Multimodal Large Language Models (MLLMs) mainly fall into two architectures, each involving a trade-off between training and inference efficiency: embedding space alignment (e.g. LLaVA series) is inefficient during inference, while cross-attention space alignment (e.g. Flamingo) is inefficient in training. A primary difference between them lies in whether each visual token attends to other tokens within the LLM backbones. To investigate whether this form of attention is essential for MLLMs, we propose NAEViT (No AttEntion from Visual Tokens), an attention mechanism that eliminates such interactions. Our pilot experiment shows that attention from visual tokens is highly redundant. Then, we introduce SAISA (Self-Attention Input Space Alignment), a novel architecture that enhances both training and inference efficiency. SAISA directly aligns visual features with the input spaces of NAEViT attention blocks, reducing computational overhead in both attention and FFNs. We conduct experiments on various baseline models, model sizes and training datasets. SAISA achieves superior performance compared to the baselines, while significantly reducing computational costs. Further ablation studies validate the effectiveness of SAISA across various LLMs and visual encoders

Theory · Domain Adaptation and Transfer Learning

Sagar Shrestha, Subash Timilsina, Hoang-Son Nguyen, Xiao Fu

Domain transfer (DT) maps source to target distributions and supports tasks such as unsupervised image-to-image translation, single-cell analysis, and cross-platform medical imaging. However, DT is fundamentally ill-posed: push-forward mappings are generally non-identifiable, as measure-preserving automorphisms (MPAs) preserve marginals while altering cross-domain correspondences, leading to content-misaligned translation. Recent work shows that MPAs can be eliminated by jointly transferring multiple corresponding source/target conditional distributions, but supervision signals labeling such conditionals are not always available in practice. We develop an alternative route to DT identifiability. Under a structural sparsity condition on the Jacobian support pattern, we show that distribution matching together with a single paired anchor sample suffices to identify the ground-truth transfer---requiring substantially less supervision than prior approaches. To enable practical high-dimensional learning, we further propose an efficient Jacobian sparsity regularizer based on randomized masked finite differences, yielding a scalable surrogate without explicit Jacobian evaluation. Empirical results on synthetic and real-world DT tasks validate the theory.

Applications · Neuroscience, Cognitive Science

Kartikay Agrawal, Vaishnavi N, Abhijeet Vikram, Vedant Sharma, Ayon Borthakur

Spiking neural networks have attracted increasing attention for their energy efficiency, multiplication-free computation, and sparse event-based processing. In parallel, state space models have emerged as a scalable alternative to transformers for long-range sequence modelling by avoiding quadratic dependence on sequence length. We propose here a spiking heterogeneous harmonic resonate-and-fire state space model (S$H^2$RFSSM), a second-order spiking SSM for classification and regression on ultra-long sequences. S$H^2$RFSSM outperforms transformers and first-order SSMs on average while eliminating matrix multiplications, making it highly suitable for resource-constrained applications. Furthermore, we introduce a kernel-based spiking regressor that enables accurate modelling of dependencies in sequences of up to 50k steps. We also observe a reduction in spiking operations and improved performance with heterogeneity and discretisation in harmonic resonate-and-fire neuronal layers. Overall, we evaluate Harmonic Resonate-and Fire layers across 17 diverse datasets, spanning sensors, time series, and classification to long-term forecasting. Our results demonstrate that S$H^2$RFSSM achieves superior long-range modelling capability with energy efficiency, positioning it as a strong candidate for signal processing on resource-constrained devices for human activity recognition, time series classification, and regression.

Deep Learning · Foundation Models

Mingqiao Ye, Zhaochong An, Zhitong Gao, Xian Liu, Oğuzhan Fatih Kar, Jesse Allardice, Roman Bachmann, David Mizrahi, François Fleuret, Chuan Li 等

Any-to-any modeling aims to flexibly relate arbitrary modalities within a single system, a requirement that arises across multimodal learning and scientific domains such as ecology and astronomy. However, existing any-to-any approaches are typically trained from scratch using encoder–decoder or diffusion architectures, limiting empirical performance and the use of pretrained models. We investigate decoder-only any-to-any multimodal modeling, which treats all modalities symmetrically and supports arbitrary modalities as inputs and outputs without modality-specific heads, losses, or task pipelines. As a consequence of this unified design, the resulting model MODUS naturally enables chained generation through intermediate modalities, cross-modal consistency verification, and analysis of visual representations by combining semantic and reconstruction features. Across a range of benchmarks, MODUS demonstrates strong out-of-the-box performance and flexible multimodal composition within a single model.

Applications · Chemistry, Physics, and Earth Sciences

Lingshi MENG, Haosen Shi, Sinno Jialin Pan

Physics-Informed Neural Networks (PINNs) represent a significant advancement in computational methods for solving partial differential equations (PDEs). However, the adoption of deeper neural network architectures presents significant challenges, as they struggle to address differential-related complications that arise during the computation of derivatives over the input of PINNs. These complications extend beyond traditional vanishing and exploding gradients to include vanishing and exploding differentials, with both phenomena becoming more severe as networks grow deeper. By examining the computation graph of derivatives in deep neural networks, we identify key bottlenecks causing numerical instabilities in deep architectures. In response, we introduce a novel approach that utilizes Coupling Layers with carefully regulated spectral norms of Jacobian matrices to stabilize and facilitate deep PINN training, effectively addressing differential-related challenges and improving model stability. Our proposed architecture successfully mitigates the fundamental constraints of deeper PINNs while maximizing their capabilities through consistent differential propagation. Comprehensive evaluations show that our approach surpasses conventional shallow PINN methods and alternative deep PINN designs across a range of challenging problems, particularly in cases featuring high-frequency solution components.

General Machine Learning · Transfer, Multitask and Meta-learning

Qi Tao, Jiarong Wen, Jing Yang, Guanlin Wu, Zhang Kaiyu, Yiqin Lv, Wumei Du, Xingxing Liang, Qi Wang

Importance-Weighted Neural Processes (IWNPs) provide a principled framework for probabilistic meta-learning by using multi-particle latent representations to approximate the marginal log-likelihood of task data tightly. However, this work reveals that the standard optimization of IWNPs suffers from the Matthew effect in the latent space, where high-likelihood particles dominate gradient signals. The neglect of lower-likelihood regions leads to poor tail-risk generation and unstable fast adaptation. While robust objectives such as $\text{CVaR}_\alpha$ can mitigate these risks, they often entail a trade-off that degrades average-case performance. This work proposes \underline{O}rder-\underline{S}tatistics Aligned \underline{N}eural \underline{P}rocesses (OS-NPs) to achieve latent space robust optimization without sacrificing average result. Specifically, we stratify multiple inference particles into disjoint difficulty bins based on order statistics and derive the regularized worst-case optimization framework for OS-NPs. Our method aligns the reduction of stratified order-statistic losses in IWNPs and provides a computationally efficient pipeline to implement. Extensive experiments demonstrate that the OS-NP constitutes stable, reliable probabilistic meta-learning that significantly enhances tail-risk robustness while maintaining or even improving average performance.

Applications · Computer Vision

Ming Dai, Sen Yang, Boqiang Duan, Boyuan Tong, Jiedong Zhuang, Wankou Yang, Jingdong Wang

Reasoning Video Object Segmentation (RVOS) demands a sophisticated integration of temporal dynamics, spatial details, and linguistic reasoning to achieve precise pixel-level localization. Existing methods are limited to reasoning over fixed initial inputs and lack the capacity to actively acquire further visual evidence, which is often essential for resolving complex references in long or intricate videos. To address this, we propose $\textbf{VideoSEG-O3}$, the first multi-turn reinforcement learning framework for RVOS that emulates the human $\textit{``coarse-to-fine''}$ cognitive process. It employs a $\textit{multi-turn temporal-spatial chain-of-thought}$ to capture fine-grained details by iteratively pinpointing critical intervals and keyframes. Additionally, to enable the policy to perceive segmentation quality beyond mere text probability of $\texttt{[SEG]}$ during the RL stage, we introduce $\textit{SEG-aware logit calibration}$, which integrates pixel-wise segmentation feedback directly into the token-level logits. Furthermore, we design a $\textit{decoupled thinking trace}$ to hierarchically decompose the reasoning process into temporal, spatial, and linguistic dimensions, and construct $\textbf{VTS-CoT}$, a specialized cold-start dataset featuring comprehensive reasoning trajectories. Extensive experiments demonstrate that VideoSEG-O3 achieves advanced performance across 8 mainstream RVOS benchmarks, particularly excelling in long-horizon and complex reasoning tasks.

Applications · Chemistry, Physics, and Earth Sciences

Miruna Cretu, John Bradshaw, Patricia Suriana, Saeed Saremi, Omar Mahmood, Kirill Shmilovich, Kangway Chuang, Vishnu Sresht, Colin A. Grambow

We present SynLaD, a latent diffusion framework for small-molecule generation that unifies 3D design objectives (what to make) with synthetic accessibility (how to make it). Current models typically optimize one objective at the expense of the other, creating a bottleneck for discovering high-scoring and experimentally testable molecules. SynLaD combines reaction-constrained generation with pharmacophore-conditioned 3D design by learning a latent space that decodes to both 3D structures and synthesis pathways. An encoder maps molecules to a latent representation used by two decoder heads: (i) a geometric head that reconstructs atom types and coordinates and (ii) an autoregressive synthesis head that outputs synthetic routes in a serialized, reaction-based notation. A diffusion transformer generates novel latents in the learned space, conditioned on pharmacophore profiles. Across analogue-generation tasks for bioactive ligands, SynLaD outperforms existing baselines in synthesizable and diverse hit generation, demonstrating that a single model can produce shape-accurate molecules with feasible synthesis plans.

Deep Learning · Generative Models and Autoencoders

Zhitong Gao, Parham Rezaei, Ali Cy, Mingqiao Ye, Nataša Jovanović, Jesse Allardice, Afshin Dehghan, Roman Bachmann, Oğuzhan Fatih Kar, Amir Zamir

Tokenization is a key component of autoregressive generative models, converting raw data into more manageable units for modeling. Commonly, tokens describe local information, such as regions of pixels in images or word pieces in text, and autoregressive generation commonly predicts these tokens in a fixed order. A worthwhile question is whether token structures affect the ability to steer the generation through test-time search, where multiple candidate generations are explored and evaluated by a verifier. Using image generation as our testbed, we hypothesize that recent 1D ordered tokenizers with coarse-to-fine structure can be more amenable to search than classical 2D grid structures. This is rooted in the fact that the intermediate states in coarse-to-fine sequences carry semantic meaning that verifiers can reliably evaluate, enabling effective steering during generation. We find that autoregressive models trained on coarse-to-fine ordered tokens exhibit improved test-time scaling behavior compared to grid-based counterparts. Moreover, we demonstrate that, thanks to the ordered structure, pure test-time search over token sequences (i.e., without training an autoregressive model) can perform training-free text-to-image generation when guided by an image-text verifier. Beyond this, we also systematically study how classical search algorithms (best-of-N, beam search, lookahead search) interact with different token structures, as well as the role of different verifiers and autoregressive priors in guiding the generation.

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

Haruka Ezoe, Hiroki Matsumoto, Ryohei Hisano

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

General Machine Learning · Online Learning, Active Learning and Bandits

Amith Bhat Hosadurga Anand, Aadirupa Saha, Haipeng Luo

In this paper, we address the standard $K$-armed multi-armed bandit (MAB) with $M$ heterogeneous data sources, each exhibiting unknown and distinct noise variances, $\sigma_j^2$. We propose SOAR (Source-Optimistic Adaptive Regret Minimization), a novel algorithm that adaptively balances exploration and exploitation by jointly constructing upper confidence bounds for arm rewards and lower confidence bounds for data source variances. Our theoretical analysis establishes that SOAR achieves a regret bound of $\tilde{O}\left({\sigma^*}^2 \sum_{i=2}^K \tfrac{1}{\Delta_i}\right),$ along with a preprocessing cost that depends only on the problem parameters $\\{\sigma_j\\}_{j = 1}^M$, $K$, and grows at most logarithmically with the horizon $T$; where ${\sigma^\*}^2$ is the minimum source variance, and $\Delta_i$ denotes the suboptimality-gap of the $i$-th arm reward. The $\tilde O(.)$ notation hides the polylogarithmic factors in these problem parameters. This near-optimal instance dependence regret analysis of SOAR underscores its effectiveness in dynamically managing heteroscedastic noise without incurring significant overhead. Experiments on synthetic problem instances and a real dataset (MovieLens 25M) demonstrate that our method significantly outperforms baseline bandit algorithms in terms of regret performance. Our work opens a new direction for adaptively leveraging multiple heterogeneous data sources, extending beyond traditional bandit frameworks.

Theory · Domain Adaptation and Transfer Learning

Subash Timilsina, Hoang-Son Nguyen, Sagar Shrestha, Xiao Fu

Generative analysis often models multi-domain observations as nonlinear mixtures of domain-invariant content variables and domain-specific style variables. Identifying both factors from unpaired domains enables tasks such as domain transfer and counterfactual data generation. Prior work establishes identifiability under (block-wise) statistical independence between content and style, or via sparse Jacobian assumptions on the nonlinear mixing function, but such conditions can be restrictive and may not hold in practice. In this work, we introduce differential independence, a weaker structural condition requiring that infinitesimal variations in content and style induce orthogonal directions on the data manifold, thereby enabling identifiability even when content and style are dependent and the Jacobian is dense. We operationalize this condition through a blockwise orthogonality constraint on the Jacobian subspaces associated with content and style. To support high-dimensional generative models, we design a stochastic regularizer based on numerical Jacobian approximation, enabling scalable training in settings such as high-resolution image generation. Experiments across multiple datasets corroborate the identifiability analysis and demonstrate practical benefits on counterfactual generation and domain translation tasks.

Deep Learning · Generative Models and Autoencoders

Tongda Xu, Wendi Zheng, Jiajun He, Jose Miguel Hernandez-Lobato, Yan Wang, Ya-Qin Zhang, Jie Tang

Vector-quantized variational autoencoders (VQ-VAEs) are discrete autoencoders that compress images into discrete tokens. However, they are difficult to train due to discretization. In this paper, we propose a simple yet effective technique dubbed __Gaussian Quant (GQ)__, which first trains a Gaussian VAE under certain constraints and then converts it into a VQ-VAE without additional training. For conversion, GQ generates random Gaussian noise as a codebook and finds the closest noise vector to the posterior mean. Theoretically, we prove that when the logarithm of the codebook size exceeds the bits-back coding rate of the Gaussian VAE, a small quantization error is guaranteed. Practically, we propose a heuristic to train Gaussian VAEs for effective conversion, named the target divergence constraint (TDC). Empirically, we show that GQ outperforms previous VQ-VAEs, such as VQGAN, FSQ, LFQ, and BSQ, on both UNet and ViT architectures. Furthermore, TDC also improves previous Gaussian VAE discretization methods, such as TokenBridge. The source code is provided in the supplementary materials.