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Applications · Health / Medicine

Itai Zilberstein, Ioannis Anagnostides, Zachary Sollie, Arman Kilic, Tuomas Sandholm

Online matching has been a mainstay in domains such as Internet advertising and organ allocation, but practical algorithms often lack strong theoretical guarantees. We take an important step toward addressing this by developing new online matching algorithms based on a coarsening approach. Although coarsening typically implies a loss of granularity, we show that, to the contrary, aggregating offline nodes into capacitated clusters can yield near-optimal theoretical guarantees. We apply our methodology to heart transplant allocation to develop theoretically grounded policies based on structural properties of historical data. Furthermore, in simulations based on real data, our policy closely matches the performance of the omniscient benchmark, achieving competitive ratio 0.91, drastically higher than the US status quo policy's 0.51. Our work bridges the gap between data-driven heuristics and pessimistic theoretical lower bounds.

Applications · Chemistry, Physics, and Earth Sciences

Paul Schwerdtner, Tobias Blickhan, Benjamin Peherstorfer

This work addresses the problem of learning the dynamics of high-dimensional probability densities over time using unlabeled samples, without assuming access to trajectory information. We introduce two-parameter flows that learn only sampling-time transports from a base distribution to each marginal and then extract a physics-time velocity by regressing on coupled synthetic trajectories. We prove that the resulting physics-time dynamics are unique and inherit regularity from the sampling-time transports. Because we can build on standard, well-developed conditional flow matching techniques for learning the base-to-marginal transports, our approach scales to high dimensions and avoids per-step optimal-transport couplings, while allowing admissible non-gradient dynamics that can naturally explain rotational or circulating physics phenomena.

Applications · Health / Medicine

Hengyuan Cao, Shizhuo Cheng, Mingxuan Liu, Weicheng Huang, Yunhong Lu, chenxi cai, Yan Zhang, Min Zhang

The rapid evolution of generative models has unlocked new potentials in protein binder design, a pivotal task in structural biology, by facilitating end-to-end generation via joint sequence-structure modeling or hallucination. However, existing approaches are predominantly implemented under a single-target, single-state assumption, limiting their ability to model multi-target or multi-state interactions required for advanced function-oriented protein design. Here, we introduce Chamaileon, which unifies multi-target and multi-state binder design by formulating the problem as cross-context binding landscape modeling. The framework is underpinned by a training paradigm termed \textit{In-Context Complex Co-Design (I3CD)} for context-aware sequence-structure co-modeling. During inference, we employ \textit{Mixture-of-Paths Sampling (MoPS)}, a scalable strategy that optimizes a single sequence across contexts while alleviating the scarcity of high-quality multi-conformational paired data. Extensive evaluation on our newly constructed benchmark, \textit{CROSS}, demonstrates that Chamaileon effectively generates sequences adaptable to diverse conformational landscapes and multi-target requirements.

General Machine Learning · Transfer, Multitask and Meta-learning

Jiangtao Kong, Peijun Zhao, Chun-Fu (Richard) Chen, Youngwook Do, Shaohan Hu, Tianyi Zhou, Huajie Shao

Incremental Learning (IL) for Open-ended Image-to-Text Generation (OpenITG) enables models to continuously generate accurate, contextually relevant text for new images while preserving previously acquired knowledge. Unlike prior studies, this paper addresses a more practical scenario in which the predominant category of visual data shifts over time as environments evolve. In this context, we introduce a new notion of continual alignment, which incrementally adapts the alignment module within pre-trained VLMs to preserve high-quality cross-modal representations. Based on this idea, we propose **E**fficient **C**ontinual **A**lignment (ECA), a novel exemplar-free IL approach for OpenITG. The key challenge is enabling the model to acquire new, task-specific features while minimizing interference with the established alignment without accessing raw data from previous tasks. To address this, ECA employs three core mechanisms: a **M**ixture **o**f **Q**uery (MoQ) module that adapts task-specific query tokens, a **F**ish**e**r **D**ynamic **Ex**pansion (FeDEx) that dynamically expands model structure based on a Fisher Information Matrix (FIM)-based metric, and an embedding dictionary with **D**ictionary **R**eplay (DR) to retain past knowledge. To evaluate ECA's performance, we construct four new IL OpenITG benchmarks that better reflect real-world scenarios. Experimental results demonstrate that ECA significantly mitigates catastrophic forgetting and improves IL performance compared to baseline methods. Benchmarks are available at https://anonymous.4open.science/r/ECA-ToS-Benchmarks-FB17.

Reinforcement Learning · Multi-agent

Beyazit Yalcinkaya, Marcell Vazquez-Chanlatte, Ameesh Shah, Hanna Krasowski, Sanjit Seshia

We study learning multi-task, multi-agent policies for cooperative, temporal objectives, under centralized training, decentralized execution. In this setting, using automata to represent tasks assigned to agents enables breaking down a team-level objective into simpler, smaller sub-tasks. However, existing approaches remain sample-inefficient and are limited to the single-task case, requiring retraining policies for each new task. In this work, we present Automata-Conditioned Cooperative Multi-Agent Reinforcement Learning (ACC-MARL), a framework for learning task-conditioned, decentralized team policies. We identify the main challenges to the feasibility of ACC-MARL, propose solutions, and prove that our approach is optimal. We further show that learned value functions can be used to assign tasks optimally at test time. Experiments demonstrate emergent task-aware, multi-step coordination among agents, such as pressing a button to unlock a door, holding the door, and short-circuiting tasks.

General Machine Learning · Representation Learning

Shubham Gupta, Zichao Li, Tianyi Chen, Cem Subakan, Siva Reddy, Perouz Taslakian, Valentina Zantedeschi

Information retrieval is a core component of many intelligent systems as it enables conditioning of outputs on new and large-scale datasets. While effective, the standard practice of encoding data into high-dimensional representations for similarity search entails large memory and compute footprints, and also makes it hard to inspect the inner workings of the system. Hierarchical retrieval methods offer an interpretable alternative by organizing data at multiple granular levels, yet do not match the efficiency and performance of flat retrieval approaches. In this paper, we propose Retreever, a tree-based method that makes hierarchical retrieval viable at scale by directly optimizing its structure for retrieval performance while naturally providing transparency through meaningful semantic groupings. Our method offers the flexibility to balance cost and utility by indexing data using representations from any tree level. We show that Retreever delivers strong coarse (intermediate levels) and fine representations (terminal level), while achieving the highest retrieval accuracy at the lowest latency among hierarchical methods. These results demonstrate that this family of techniques is viable in practical applications.

Deep Learning · Large Language Models

Lin Chen, zhaoxiaoke, Kun Ding, Weiwei Feng, Changtao Miao, Zili Wang, Guo Wenxuan, Ying Wang, Kaiyuan Zheng, Bo Zhang 等

Multimodal Large Language Models (MLLMs) demonstrate impressive cross-modal capabilities, yet their substantial size poses significant deployment challenges. Knowledge distillation (KD) is a promising solution for compressing these models, but existing methods primarily rely on static next-token alignment, neglecting the dynamic token interactions, which embed essential capabilities for multimodal understanding and generation. To this end, we introduce **Align-TI**, a novel KD framework designed from the perspective of **T**oken **I**nteractions. Our approach is motivated by the insight that MLLMs rely on two primary interactions: vision-instruction token interactions to extract relevant visual information, and intra-response token interactions for coherent generation. Accordingly, Align-TI introduces two components: IVA enables the student model to imitate the teacher's instruction-relevant visual information extract capability by aligning on salient visual regions. TPA captures the teacher's dynamic generative logic by aligning the sequential token-to-token transition probabilities. Extensive experiments demonstrate Align-TI's superiority. Notably, our approach achieves 2.6% relative improvement over Vanilla KD, and our distilled Align-TI-2B even outperforms LLaVA-1.5-7B (a much larger MLLM) by 7.0%, establishing a new state-of-the-art distillation framework for training parameter-efficient MLLMs.

Probabilistic Methods · Monte Carlo and Sampling Methods

Julia Linhart, Gabriel Cardoso, Alexandre Gramfort, Sylvain Le Corff, Pedro Luiz Coelho Rodrigues

Identifying the parameters of a non-linear model that best explain observed data is a core task across scientific fields. When such models rely on complex simulators, evaluating the likelihood is typically intractable, making traditional inference methods such as MCMC inapplicable. Simulation-based inference (SBI) addresses this by training deep generative models to approximate the posterior distribution over parameters using simulated data. In this work, we consider the tall data setting, where multiple independent observations provide additional information, allowing sharper posteriors and improved parameter identifiability. Building on the flourishing score-based diffusion literature, F-NPSE (Geffner et al., 2023) estimates the tall data posterior by composing individual scores from a neural network trained only for a single context observation. This enables more flexible and simulation-efficient inference than alternative approaches for tall datasets in SBI. However, it relies on costly Langevin dynamics during sampling. We propose a new algorithm that eliminates the need for Langevin steps by explicitly approximating the diffusion process of the tall data posterior. Our method retains the advantages of compositional score-based inference while being significantly faster and more stable than F-NPSE. We demonstrate its improved performance on toy problems and standard SBI benchmarks, and showcase its scalability by applying it to a complex real-world model from computational neuroscience.

Deep Learning · Robustness

Yao Ni, Jeremie Houssineau, Yew Soon ONG, Piotr Koniusz

Deep neural networks achieve impressive results across diverse applications, yet their overconfidence on unseen inputs necessitates reliable epistemic uncertainty modelling. Existing methods for uncertainty modelling face a fundamental dilemma: Bayesian approaches provide principled estimates but remain computationally prohibitive, while efficient second-order predictors lack rigorous derivations connecting their specific objectives to epistemic uncertainty quantification. To resolve this dilemma, we introduce **D**irichlet-**a**pproximated **p**ossibilistic **p**osterior p**r**edictions (DAPPr), a principled framework leveraging possibility theory. We define a possibilistic posterior over parameters, projects this posterior to the prediction space via supremum operators, and approximates the projected posterior using learnable Dirichlet possibility functions. This projection-and-approximation strategy yields a simple training objective with closed-form solutions. Extensive experiments across diverse benchmarks demonstrate that our approach achieves competitive or superior uncertainty quantification performance compared to state-of-the-art evidential deep learning methods while maintaining both principled derivation and computational efficiency. Code will be available upon acceptance.

Social Aspects · Robustness

Konstantin Kaulen, Hadar Shavit, Holger Hoos

Deep neural networks achieve strong performance on many supervised learning tasks but remain vulnerable to adversarial perturbations. Neural network verification provides mathematically rigorous robustness guarantees, yet at substantial computational cost. To mitigate this, certified training techniques optimise for verifiable robustness during training, typically inducing a trade-off between natural and certified accuracy controlled by method-specific hyperparameters. Because these metrics are inherently conflicting, the common practice of reporting a single configuration is problematic: it can mislead conclusions about overall performance and prevents unbiased assessments of the state of the art. We address this by evaluating certified training methods via Pareto front comparisons over the natural--certified accuracy trade-off. To enable fair, method-agnostic comparisons, we perform efficient automated multi-objective hyperparameter optimisation to identify a set of Pareto-optimal configurations for each method. This approach often uncovers substantial undertuning in previously reported configurations, yielding superior performance and establishing a new state of the art. Leveraging these fronts, we present the first comprehensive multi-objective comparison of certified training approaches, showing that prior advancements are less pronounced than assumed and revealing previously unreported performance complementarities.

Reinforcement Learning · Multi-agent

Qinhong Zhou, Chuang Gan, Anoop Cherian

Embodied agents operating in decentralized and partially observable environments have attracted growing attention in recent years. However, existing large language model (LLM)–based agents often exhibit behaviors that are misaligned with their partners or inconsistent with the environment state, leading to inefficient cooperation and poor task success. To address this challenge, we propose a novel framework, Learning Laws for Cooperation (LLawCo), that enables embodied agents to autonomously align with both their partners and task objectives. Our framework allows agents to reflect on past failures to extract misaligned behavioral patterns, which are used to derive high-level behavioral laws (e.g., “Talk when necessary”, “Wait for partner”). These laws are explicitly incorporated into the agents’ chains of thought via supervised fine-tuning, aligning their reasoning with task requirements and the behavior of other agents. To evaluate our approach, we introduce PARTNR-Dialog, a large-scale multi-agent communicative and cooperative planning benchmark built on the PARTNR environment. Experiments on existing tasks and our new benchmark demonstrate significant improvements in cooperative efficiency and task success rates. Across four backbone LLMs, our method achieves average success rate improvements of 4.5% on the PARTNR-Dialog benchmark and 6.8% on the TDW-MAT benchmark over state-of-the-art open-source communicative agent frameworks.

Deep Learning · Large Language Models

Shankar Padmanabhan, Mustafa Omer Gul, Tanya Goyal

Post-training endows pretrained LLMs with a variety of desirable skills, such as instruction-following, reasoning, and others. However, these post-trained LLMs only encode knowledge up to a cut-off date, necessitating continual adaptation. Unfortunately, existing solutions cannot effectively learn new knowledge from adaptation document corpora and simultaneously mitigate the forgetting of earlier learned capabilities. To address this, we introduce Distillation via Split Contexts (DiSC), a simple context-distillation based approach for continual knowledge adaptation. DiSC derives student and teacher distributions by conditioning on distinct segments of the training example and minimizes the KL divergence between them for the common tokens. This insight allows us to efficiently apply context-distillation without requiring explicit generation steps during training. We run experiments on three post-trained models and two adaptation domains. Compared to prior finetuning and distillation methods for continual adaptation, DiSC consistently reports the best trade-off between learning new knowledge and mitigating forgetting of previously learned skills like instruction-following and reasoning, or factual knowledge.

Applications · Health / Medicine

Jiaxin Qi, Hang Li, Yan Cui, Yuhua Zheng, Jianqiang Huang

Gene Regulatory Network (GRN) inference is essential for understanding complex cellular mechanisms, rendered tractable through single-cell transcriptomic data. With the emergence of single-cell Foundation Models (scFMs), enhanced transcriptomic encoding is widely expected to revolutionize GRN inference. However, we observe that their performance remains far from satisfactory. The primary reason is that the standard reconstruction-based pre-training objectives often fail to explicitly capture latent regulatory signals. To bridge this gap, we first introduce a GRN generalization benchmark designed to evaluate regulatory predictions on unseen genes and datasets, which relies on the zero-shot capabilities of scFMs and is inherently challenging for traditional methods. Furthermore, to unlock the regulatory knowledge within the foundation models, we propose two novel methods, Virtual Value Perturbation and Gradient Trajectory, to distill implicit regulatory information from scFMs into highly generalizable inter-gene features. Extensive experiments demonstrate that our approach significantly outperforms existing methods, establishing a new paradigm for leveraging the potential of scFMs in universal GRN inference.

General Machine Learning · Transfer, Multitask and Meta-learning

Fady Rezk, Royson Lee, Henry Gouk, Timothy Hospedales, Minyoung Kim

In contemporary deep learning, a prevalent and effective workflow for solving low-data problems is adapting powerful pre-trained foundation models (FMs) to new tasks via parameter-efficient fine-tuning (PEFT). However, while empirically effective, the resulting solutions lack generalisation guarantees to certify their accuracy - which may be required for ethical or legal reasons prior to deployment in high-importance applications. In this paper we develop a novel transfer learning approach that is designed to facilitate non-vacuous learning theoretic generalisation guarantees for downstream tasks, even in the low-shot regime. Specifically, we first use upstream tasks to train a {\em distribution over PEFT parameters}. We then learn the downstream task by a {\em sample-and-evaluate} procedure -- sampling plausible PEFTs from the trained diffusion model and selecting the one with the highest likelihood on the downstream data. Crucially, this confines our model hypothesis to a {\em finite} set of PEFT samples. In contrast to the typical continuous hypothesis spaces of neural network weights, this facilitates tighter risk certificates. We instantiate our bound and show non-trivial generalization guarantees compared to existing learning approaches which lead to vacuous bounds in the low-shot regime.

Applications · Computer Vision

Seunghyun Hwang, Qiang Qiu

Single-view 3D object reconstruction presents a formidable challenge in computer vision due to the inherent limitations of information obtainable from a solitary viewpoint. Recent 3D Gaussian Splatting (3DGS) inspired approaches perform a feed-forward way of learning a neural network that predicts 3D Gaussians which compose the 3D object, given a single image. However, they often struggle with occlusions and exhibit high sensitivity to small changes in input viewpoint, leading to inconsistencies and blurry artifacts in novel view renderings. Our method leverages 3DGS and introduces a new learning scheme that continuously adapts to input viewpoints. To address inherent continuity of camera viewpoints that are represented by polar and azimuthal angles, we use Neural Ordinary Differential Equations to continuously model filter subspace of neural network, thus seamlessly embedding inductive bias of perspective distortions into its structure. By continuously adapting to view-specific features, our approach fosters view consistency in 3D reconstruction, allowing better coherency and accuracy across different angles. Experiments demonstrate that our model outperforms previous methods on multiple single-view 3D reconstruction benchmark datasets and excels in extrapolating to unseen camera angles and categories.

Applications · Computer Vision

Lingfeng He, De Cheng, Huaijie Wang, Xi Yang, Nannan Wang, Xinbo Gao

Continual Learning (CL) requires models to sequentially adapt to new tasks without forgetting old knowledge. Recently, Low-Rank Adaptation (LoRA), a representative Parameter-Efficient Fine-Tuning (PEFT) method, has gained increasing attention in CL. Several LoRA-based CL methods reduce interference across tasks by separating their update spaces, typically building the new space from the estimated null space of past tasks. However, they (i) overlook task-shared directions, which suppresses knowledge transfer, and (ii) fail to capture truly effective task-specific directions since these ``null bases" of old tasks can remain nearly inactive for new task under correlated tasks. To address this, we study LoRA learning capability from a projection energy perspective, and propose Low-rank Decomposition and Adaptation (LoDA). It performs a task-driven decomposition to build general and truly task-specific LoRA subspaces by solving two energy-based objectives, decoupling directions for knowledge sharing and isolation. LoDA fixes LoRA down-projections on two subspaces and learns robust up-projections via a Gradient-Aligned Optimization (GAO) approach. After each task, before integrating the LoRA updates into the backbone, LoDA derives a closed-form recalibration for the general update, approximating a feature-level joint optimum along this task-shared direction. Experiments indicate that LoDA outperforms existing CL methods.

Applications · Computer Vision

Zhirui Chen, Ziwei Chen, Ling Shao

Multi-modal large language models (MLLMs) depend on in-context learning (ICL) for rapid task adaptation, but their scalability is severely limited by finite context windows and the growing cost of key–value (KV) caches in long multi-modal sequences. Existing memory compression approaches typically rely on rigid token removal or sample-dependent importance estimation, which introduces bias, disrupts semantic structure—particularly for visual representations—and yields static memories that cannot adapt to new queries. We introduce TASM (Task-Aware Structured Memory), a training-free framework that addresses these limitations through task-aware, structure-preserving, and dynamically accessible memory construction. TASM employs Task-Vector Guided Compression to replace sample-specific signals with a task-level direction that captures shared relevance across demonstrations. To preserve the underlying information manifold, it further applies Semantics-Aware Token Merging, formulating compression as a Bipartite Graph Matching problem that merges tokens without destructive pruning. Finally, TASM organizes compressed representations into a multi-resolution hierarchy consisting of a compact Core Memory and a Latent Bank, enabling Query-Adaptive Dynamic Activation and Dynamic Retrieval at inference time. Empirical evaluations show that TASM sustains strong multi-modal ICL performance under high compression ratios, demonstrating an effective balance between efficiency, adaptability, and semantic fidelity.

Social Aspects · Safety

Ivan Sabolic, Marin Oršić, Josip Šarić, Sven Loncaric

Supervised fine-tuning is the predominant approach for adapting autoregressive vision–language models to downstream tasks. Recent work has shown that this paradigm is highly vulnerable to backdoor attacks, and that existing defenses are ineffective in open-ended generation settings. In response, we propose BYORn, a backdoor-robust fine-tuning framework motivated by the observation that poisoned target responses are often semantically implausible given the corresponding image–text inputs and a pretrained model. BYORn identifies such misaligned responses and dynamically replaces them with alternative responses generated by the model, thereby breaking the correlation between triggers and target outputs. The resulting objective gradient corresponds to the gradient of the empirical estimate of the population risk upper bound over the clean data distribution. Empirically, BYORn consistently improves robustness to backdoor attacks while preserving clean-task performance, establishing a new trade-off frontier between generalization and attack success rate. Finally, we demonstrate that BYORn remains effective against adaptive attacks specifically designed to circumvent the proposed defense.

Deep Learning · Large Language Models

Felix Parker, Nimeesha Chan, Chi Zhang, Kimia Ghobadi

Time series data is fundamental to decision-making across many domains including healthcare, finance, power systems, and logistics. However, analyzing this data correctly often requires incorporating unstructured contextual information, answering domain-specific questions, and generating natural language explanations – capabilities that traditional time series models lack. While Large Language Models (LLMs) excel at contextual reasoning and knowledge integration, they struggle with numerical time series due to inefficient text-based representations and limited exposure to numerical data during pretraining. We address this gap by augmenting an LLM with specialized time series perception through a patch-based encoder-decoder architecture. We train this Time Series-augmented LLM (TsLLM) on a large corpus of over 20 billion tokens of interleaved time series and text spanning diverse tasks: forecasting with contextual information, question-answering, anomaly detection, classification, report generation, and more, all unified as next token prediction. This training enables TsLLM to leverage both its language understanding and newly acquired temporal reasoning capabilities. While not designed to surpass specialized models on traditional benchmarks, TsLLM demonstrates strong performance on tasks requiring the integration of time series analysis with natural language – capabilities that existing approaches cannot provide. It also exhibits strong zero-shot and few-shot performance, showing it can adapt to new data without additional training.

Deep Learning · Large Language Models

Dyah Adila, John Cooper, Alexander Yun, Avi Trost, Frederic Sala

Activation steering promises to be an extremely parameter-efficient form of adaptation, but its effectiveness depends on critical design choices---such as intervention location and parameterization---that currently rely on empirical heuristics rather than a principled foundation. We establish a first-order equivalence between activation-space interventions and weight-space updates, deriving the conditions under which activation steering can replicate fine-tuning behavior. This equivalence yields a principled framework for steering design and identifies the post-block output as a theoretically-backed and highly expressive intervention site. We further explain why certain intervention locations outperform others and show that weight updates and activation updates play distinct, complementary functional roles. This analysis motivates a new approach---joint adaptation---that trains in both spaces simultaneously. Our post-block steering method achieves accuracy within 0.4%-1.5% of full-parameter tuning while training only $0.04% of model parameters, consistently outperforming prior activation steering methods such as ReFT and PEFT approaches including LoRA while using significantly fewer parameters. Finally, we show that joint adaptation often surpasses the performance ceilings of weight and activation updates in isolation, introducing a new paradigm for efficient model adaptation.