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General Machine Learning · Transfer, Multitask and Meta-learning

Shenglong Zhou, Manjiang Yin, Leiyu Sun, Shicai Yang, Di Xie, Jiang Zhu

Test-time adaptation with pre-trained vision-language models shows impressive zero-shot classification abilities, and training-free methods further improve the performance without any optimization burden. However, existing training-free test-time adaptation methods typically rely on entropy criteria to select the visual features and update the visual caches, while ignoring the generalizable factors, such as shape-sensitive and style-insensitive factors. In this paper, we propose a novel shape and style guidance method (SSG) for training-free test-time adaptation in vision-language models, aiming to highlight the shape-sensitive (SHS) and style-insensitive (STI) factors in addition to entropy criteria. Specifically, SSG perturbs the raw test image with shape and style corruption operations, and measures the prediction difference between the raw and corrupted one as perturbed prediction difference (PPD). Based on the PPD measurement, SSG reweights the high-confidence visual features and corresponding predictions, aiming to highlight the effect of SHS and STI factors during the test-time procedure. Furthermore, SSG takes both PPD and entropy into consideration to update the visual cache, aiming to maintain the stored sample with high entropy and generalizable factors. Extensive experimental results on out-of-distribution and cross-domain benchmark datasets demonstrate that our proposed SSG consistently outperforms previous state-of-the-art methods while also exhibiting promising computational efficiency.

Reinforcement Learning · Deep RL

Quang Anh Pham, Janaka Brahmanage, Tien Mai, Akshat Kumar

Offline Learning from Observations (LfO) focuses on enabling agents to imitate expert behavior using datasets that contain only expert state trajectories and separate transition data with suboptimal actions. This setting is both practical and critical in real-world scenarios where direct environment interaction or access to expert action labels is costly, risky, or infeasible. Most existing LfO methods attempt to solve this problem through state or state-action occupancy matching. They typically rely on pretraining a discriminator to differentiate between expert and non-expert states, which could introduce errors and instability—especially when the discriminator is poorly trained. While recent discriminator-free methods have emerged, they generally require substantially more data, limiting their practicality in low-data regimes. In this paper, we propose IOSTOM ($\textit{Imitation from Observation via State Transition Occupancy Matching}$), a novel offline LfO algorithm designed to overcome these limitations. Our approach formulates a learning objective based on the joint state visitation distribution. A key distinction of IOSTOM is that it first excludes actions entirely from the training objective. Instead, we learn an $\textit{implicit policy}$ that models transition probabilities between states, resulting in a more compact and stable optimization problem. To recover the expert policy, we introduce an efficient action inference mechanism that $\textit{avoids training an inverse dynamics model}$. Extensive empirical evaluations across diverse offline LfO benchmarks show that IOSTOM substantially outperforms state-of-the-art methods, demonstrating both improved performance and data efficiency.

Computer Vision · Vision Models & Multimodal

Huanjin Yao, Jiaxing Huang, Wenhao Wu, Jingyi Zhang, Yibo Wang, Shunyu Liu, Yingjie Wang, YuXin Song, Haocheng Feng, Li Shen 等

In this work, we aim to develop an MLLM that understands and solves questions by learning to create each intermediate step of the reasoning involved till the final answer. To this end, we propose Collective Monte Carlo Tree Search (CoMCTS), a new learning-to-reason method for MLLMs, which introduces the concept of collective learning into ``tree search'' for effective and efficient reasoning-path searching and learning. The core idea of CoMCTS is to leverage collective knowledge from multiple models to collaboratively conjecture, search and identify effective reasoning paths toward correct answers via four iterative operations including Expansion, Simulation and Error Positioning, Backpropagation, and Selection. Using CoMCTS, we construct Mulberry-260k, a multimodal dataset with a tree of rich, explicit and well-defined reasoning nodes for each question. With Mulberry-260k, we perform collective SFT to train our model, Mulberry, a series of MLLMs with o1-like step-by-step Reasoning and Reflection capabilities. Extensive experiments demonstrate the superiority of our proposed methods on various benchmarks. Code is available at https://github.com/HJYao00/Mulberry.

Computer Vision · Vision Models & Multimodal

Zongxia Li, Xiyang Wu, Guangyao Shi, Yubin Qin, Hongyang Du, Tianyi Zhou, Dinesh Manocha, Jordan Boyd-Graber

Vision Language models (VLMs) have achieved remarkable success in video understanding tasks. Yet, a key question remains: Do they comprehend visual information or merely learn superficial mappings between visual and textual patterns? Understanding visual cues, particularly those related to physics and common sense, is crucial for AI systems interacting with the physical world. However, existing VLM evaluations primarily rely on positive-control tests using real-world videos that resemble training distributions. While VLMs perform well on such benchmarks, it is unclear whether they grasp underlying visual and contextual signals or simply exploit visual-language correlations. To fill this gap, we propose incorporating negative-control tests, i.e., videos depicting physically impossible or logically inconsistent scenarios, and evaluating whether models can recognize these violations. True visual understanding should evince comparable performance across both positive and negative tests. Since such content is rare in the real world, we introduce VideoHallu, a synthetic video dataset featuring physics- and commonsense-violating scenes generated using state-of-the-art tools such as Veo2, Sora, and Kling. The dataset includes expert-annotated question-answer pairs spanning four categories of physical and commonsense violations, designed to be straightforward for human reasoning. We evaluate several leading VLMs, including Qwen-2.5-VL, Video-R1, and VideoChat-R1. Despite their strong performance on real-world benchmarks (e.g., MVBench, MMVU), these models hallucinate or fail to detect physical or logical violations, revealing fundamental weaknesses in visual understanding. Finally, we explore reinforcement learning-based post-training on our negative dataset: fine-tuning improves performance on VideoHallu without degrading results on standard benchmarks, indicating enhanced visual reasoning in VLMs. Our data is available at https://github.com/zli12321/VideoHallu.git.

Computer Vision · Vision Models & Multimodal

Hoonhee Cho, Jae-Young Kang, Giwon Lee, Hyemin Yang, Heejun Park, Seokwoo Jung, Kuk-Jin Yoon

End-to-end autonomous driving (E2E-AD) has emerged as a promising paradigm that unifies perception, prediction, and planning into a holistic, data-driven framework. However, achieving robustness to varying camera viewpoints, a common real-world challenge due to diverse vehicle configurations, remains an open problem. In this work, we propose VR-Drive, a novel E2E-AD framework that addresses viewpoint generalization by jointly learning 3D scene reconstruction as an auxiliary task to enable planning-aware view synthesis. Unlike prior scene-specific synthesis approaches, VR-Drive adopts a feed-forward inference strategy that supports online training-time augmentation from sparse views without additional annotations. To further improve viewpoint consistency, we introduce a viewpoint-mixed memory bank that facilitates temporal interaction across multiple viewpoints and a viewpoint-consistent distillation strategy that transfers knowledge from original to synthesized views. Trained in a fully end-to-end manner, VR-Drive effectively mitigates synthesis-induced noise and improves planning under viewpoint shifts. In addition, we release a new benchmark dataset to evaluate E2E-AD performance under novel camera viewpoints, enabling comprehensive analysis. Our results demonstrate that VR-Drive is a scalable and robust solution for the real-world deployment of end-to-end autonomous driving systems.

Social Aspects · Trustworthy Machine Learning

Kodai Kawamura, Yuta Goto, Rintaro Yanagi, Hirokatsu Kataoka, Go Irie

Pre-trained Vision-Language Models (VLMs) exhibit strong generalization capabilities, enabling them to recognize a wide range of objects across diverse domains without additional training. However, they often retain irrelevant information beyond the requirements of specific target downstream tasks, raising concerns about computational efficiency and potential information leakage. This has motivated growing interest in approximate unlearning, which aims to selectively remove unnecessary knowledge while preserving overall model performance. Existing approaches to approximate unlearning have primarily focused on {\em class unlearning}, where a VLM is retrained to fail to recognize specified object classes while maintaining accuracy for others. However, merely forgetting object classes is often insufficient in practical applications. For instance, an autonomous driving system should accurately recognize {\em real} cars, while avoiding misrecognition of {\em illustrated} cars depicted in roadside advertisements as {\em real} cars, which could be hazardous. In this paper, we introduce {\em Approximate Domain Unlearning (ADU)}, a novel problem setting that requires reducing recognition accuracy for images from specified domains (e.g., {\em illustration}) while preserving accuracy for other domains (e.g., {\em real}). ADU presents new technical challenges: due to the strong domain generalization capability of pre-trained VLMs, domain distributions are highly entangled in the feature space, making naive approaches based on penalizing target domains ineffective. To tackle this limitation, we propose a novel approach that explicitly disentangles domain distributions and adaptively captures instance-specific domain information. Extensive experiments on four multi-domain benchmark datasets demonstrate that our approach significantly outperforms strong baselines built upon state-of-the-art VLM tuning techniques, paving the way for practical and fine-grained unlearning in VLMs. Code : https://kodaikawamura.github.io/Domain_Unlearning/.

Applications · Language, Speech and Dialog

Chang Li, Zehua Chen, Liyuan Wang, Jun Zhu

Audio super-resolution (SR), i.e., upsampling the low-resolution (LR) waveform to the high-resolution (HR) version, has recently been explored with diffusion and bridge models, while previous methods often suffer from sub-optimal upsampling quality due to their uninformative generation prior. Towards high-quality audio super-resolution, we present a new system with latent bridge models (LBMs), where we compress the audio waveform into a continuous latent space and design an LBM to enable a latent-to-latent generation process that naturally matches the LR-to-HR upsampling process, thereby fully exploiting the instructive prior information contained in the LR waveform. To further enhance the training results despite the limited availability of HR samples, we introduce frequency-aware LBMs, where the prior and target frequency are taken as model input, enabling LBMs to explicitly learn an any-to-any upsampling process at the training stage. Furthermore, we design cascaded LBMs and present two prior augmentation strategies, where we make the first attempt to unlock the audio upsampling beyond 48 kHz and empower a seamless cascaded SR process, providing higher flexibility for audio post-production. Comprehensive experimental results evaluated on the VCTK, ESC-50, Song-Describer benchmark datasets and two internal testsets demonstrate that we achieve state-of-the-art objective and perceptual quality for any-to-48 kHz SR across speech, audio, and music signals, as well as setting the first record for any-to-192kHz audio SR. Demo at https://AudioLBM.github.io/.

General Machine Learning · Everything Else

Han Liu, Jiaqi Li, Zhi Xu, Xiaotong Zhang, Xiaoming Xu, Fenglong Ma, Yuanman Li, Hong Yu

Black-box adversarial attack on vision-language pre-trained models is a practical and challenging task, as text and image perturbations need to be considered simultaneously, and only the predicted results are accessible. Research on this problem is in its infancy, and only a handful of methods are available. Nevertheless, existing methods either rely on a complex iterative cross-search strategy, which inevitably consumes numerous queries, or only consider reducing the similarity of positive image-text pairs but ignore that of negative ones, which will also be implicitly diminished, thus inevitably affecting the attack performance. To alleviate the above issues, we propose a simple yet effective framework to generate high-quality adversarial examples on vision-language pre-trained models, named HQA-VLAttack, which consists of text and image attack stages. For text perturbation generation, it leverages the counter-fitting word vector to generate the substitute word set, thus guaranteeing the semantic consistency between the substitute word and the original word. For image perturbation generation, it first initializes the image adversarial example via the layer-importance guided strategy, and then utilizes contrastive learning to optimize the image adversarial perturbation, which ensures that the similarity of positive image-text pairs is decreased while that of negative image-text pairs is increased. In this way, the optimized adversarial images and texts are more likely to retrieve negative examples, thereby enhancing the attack success rate. Experimental results on three benchmark datasets demonstrate that HQA-VLAttack significantly outperforms strong baselines in terms of attack success rate.

Computer Vision · Image and Video Generation

Chen Zhao, En Ci, Yunzhe Xu, Tiehan Fan, Shanyan Guan, Yanhao Ge, Jian Yang, Ying Tai

Ultra-high-resolution (UHR) text-to-image (T2I) generation has seen notable progress. However, two key challenges remain : 1) the absence of a large-scale high-quality UHR T2I dataset, and (2) the neglect of tailored training strategies for fine-grained detail synthesis in UHR scenarios. To tackle the first challenge, we introduce \textbf{UltraHR-100K}, a high-quality dataset of 100K UHR images with rich captions, offering diverse content and strong visual fidelity. Each image exceeds 3K resolution and is rigorously curated based on detail richness, content complexity, and aesthetic quality. To tackle the second challenge, we propose a frequency-aware post-training method that enhances fine-detail generation in T2I diffusion models. Specifically, we design (i) \textit{Detail-Oriented Timestep Sampling (DOTS)} to focus learning on detail-critical denoising steps, and (ii) \textit{Soft-Weighting Frequency Regularization (SWFR)}, which leverages Discrete Fourier Transform (DFT) to softly constrain frequency components, encouraging high-frequency detail preservation. Extensive experiments on our proposed UltraHR-eval4K benchmarks demonstrate that our approach significantly improves the fine-grained detail quality and overall fidelity of UHR image generation. The code is available at \href{https://github.com/NJU-PCALab/UltraHR-100k}{here}.

Computer Vision · Vision Models & Multimodal

Yifan Wang, Wuliang Huang, Yufan Wen, Shunning Liu, Chun Yuan

The interactive task of composed image retrieval aims to retrieve the most relevant images with the bi-modal query, consisting of a reference image and a modification sentence. Despite significant efforts to bridge the heterogeneous gap within the bi-modal query and leverage contrastive learning to reduce the disparity between positive and negative triplets, prior methods often fail to ensure reliable matching due to aleatoric and epistemic uncertainty. Specifically, the aleatoric uncertainty stems from underlying semantic correlations within candidate instances and annotation noise, and the epistemic uncertainty is usually caused by overconfidence in dominant semantic categories. In this paper, we propose Robust UNcertainty Calibration (RUNC) to quantify the uncertainty and calibrate the imbalanced semantic distribution. To mitigate semantic ambiguity in similarity distribution between fusion queries and targets, RUNC maximizes the matching evidence by utilizing a high-order conjugate prior distribution to fit the semantic covariances in candidate samples. With the estimated uncertainty coefficient of each candidate, the target distribution is calibrated to encourage balanced semantic alignment. Additionally, we minimize the ambiguity in the fusion evidence when forming the unified query by incorporating orthogonal constraints on explicit textual embeddings and implicit queries, to reduce the representation redundancy. Extensive experiments and ablation analysis on benchmark datasets FashionIQ and CIRR verify the robustness of RUNC in predicting reliable retrieval results from a large image gallery.

Computer Vision · Classification and Understanding

hongyong han, Wei Wang, Gaowei Zhang, Mingjie Li, Yi Wang

Coral reefs are vital yet vulnerable ecosystems that require continuous monitoring to support conservation. While coral reef images provide essential information in coral monitoring, interpreting such images remains challenging due to the need for domain expertise. Visual Question Answering (VQA), powered by Large Vision-Language Models (LVLMs), has great potential in user-friendly interaction with coral reef images. However, applying VQA to coral imagery demands a dedicated dataset that addresses two key challenges: domain-specific annotations and multidimensional questions. In this work, we introduce CoralVQA, the first large-scale VQA dataset for coral reef analysis. It contains 12,805 real-world coral images from 67 coral genera collected from 3 oceans, along with 277,653 question-answer pairs that comprehensively assess ecological and health-related conditions. To construct this dataset, we develop a semi-automatic data construction pipeline in collaboration with marine biologists to ensure both scalability and professional-grade data quality. CoralVQA presents novel challenges and provides a comprehensive benchmark for studying vision-language reasoning in the context of coral reef images. By evaluating several state-of-the-art LVLMs, we reveal key limitations and opportunities. These insights form a foundation for future LVLM development, with a particular emphasis on supporting coral conservation efforts.

Applications · Robotics

Songhao Han, Boxiang Qiu, Yue Liao, Siyuan Huang, Chen Gao, Shuicheng Yan, Si Liu

Recent advances in vision-language models (VLMs) have enabled instruction-conditioned robotic systems with improved generalization. However, most existing work focuses on reactive System 1 policies, underutilizing VLMs’ strengths in semantic reasoning and long-horizon planning. These System 2 capabilities—characterized by deliberative, goal-directed thinking—remain underexplored due to the limited temporal scale and structural complexity of current benchmarks. To address this gap, we introduce RoboCerebra, a benchmark for evaluating high-level reasoning in long-horizon robotic manipulation. RoboCerebra includes: (1) a large-scale simulation dataset with extended task horizons and diverse subtask sequences in household environments; (2) a hierarchical framework combining a high-level VLM planner with a low-level vision-language-action (VLA) controller; and (3) an evaluation protocol targeting planning, reflection, and memory through structured System 1–System 2 interaction. The dataset is constructed via a top-down pipeline, where GPT generates task instructions and decomposes them into subtask sequences. Human operators execute the subtasks in simulation, yielding high-quality trajectories with dynamic object variations. Compared to prior benchmarks, RoboCerebra features significantly longer action sequences and denser annotations. We further benchmark state-of-the-art VLMs as System 2 modules and analyze their performance across key cognitive dimensions, advancing the development of more capable and generalizable robotic planners.

Applications · Language, Speech and Dialog

Saurabh Kumar, Abhayjeet Singh, DEEKSHITHA G, Amartya veer, Jesuraj Bandekar, Savitha Murthy, Sumit Sharma, Sandhya Badiger, Sathvik Udupa, Amala Nagireddi 等

We introduce **RESPIN-S1.0**, the largest publicly available dialect-rich read-speech corpus for Indian languages, comprising more than 10,000 hours of validated audio across nine major languages: Bengali, Bhojpuri, Chhattisgarhi, Hindi, Kannada, Magahi, Maithili, Marathi, and Telugu. Indian languages exhibit high dialectal variation and are spoken by populations that remain digitally underserved. Existing speech corpora typically represent only standard dialects and lack domain and linguistic diversity. RESPIN-S1.0 addresses this limitation by collecting speech across more than 38 dialects and two high-impact domains: agriculture and finance. Text data were composed by native dialect speakers and validated through a pipeline combining automated and manual checks. Over 200,000 unique sentences were recorded through a crowdsourced mobile platform and categorised into clean, semi-noisy, and noisy subsets based on transcription quality, with the clean portion alone exceeding 10,000 hours. Along with audio and transcriptions, RESPIN provides dialect-aware phonetic lexicons, speaker metadata, and reproducible train, development, and test splits. To benchmark performance, we evaluate multiple ASR models, including TDNN-HMM, E-Branchformer, Whisper, and wav2vec2-based self-supervised models, and find that fine-tuning on RESPIN significantly improves recognition accuracy over pretrained baselines. A subset of RESPIN-S1.0 has already supported community challenges such as the SLT Code Hackathon 2022 and MADASR@ASRU 2023 and 2025, releasing more than 1,200 hours publicly. This resource supports research in dialectal ASR, language identification, and related speech technologies, establishing a comprehensive benchmark for inclusive, dialect-rich ASR in multilingual low-resource settings. **Dataset:** https://spiredatasets.ee.iisc.ac.in/respincorpus **Code:** https://github.com/labspire/respin_baselines.git

Social Aspects · Accountability, Transparency and Interpretability

Tyler Chen, Akshay Seshadri, Mattia Jacopo Villani, Pradeep Niroula, Shouvanik Chakrabarti, Archan Ray, Pranav Deshpande, Romina Yalovetzky, Marco Pistoia, Niraj Kumar

Shapley values have emerged as a critical tool for explaining which features impact the decisions made by machine learning models. However, computing exact Shapley values is difficult, generally requiring an exponential (in the feature dimension) number of model evaluations. To address this, many model-agnostic randomized estimators have been developed, the most influential and widely used being the KernelSHAP method (Lundberg & Lee, 2017). While related estimators such as unbiased KernelSHAP (Covert & Lee, 2021) and LeverageSHAP (Musco & Witter, 2025) are known to satisfy theoretical guarantees, bounds for KernelSHAP have remained elusive. We describe a broad and unified framework that encompasses KernelSHAP and related estimators constructed using both with and without replacement sampling strategies. We then prove strong non-asymptotic theoretical guarantees that apply to all estimators from our framework. This provides, to the best of our knowledge, the first theoretical guarantees for KernelSHAP and sheds further light on tradeoffs between existing estimators. Through comprehensive benchmarking on small and medium dimensional datasets for Decision-Tree models, we validate our approach against exact Shapley values, consistently achieving low mean squared error with modest sample sizes. Furthermore, we make specific implementation improvements to enable scalability of our methods to high-dimensional datasets. Our methods, tested on datasets such MNIST and CIFAR10, provide consistently better results compared to the KernelSHAP library.

Applications

Yikuan Hu, Jifeng Zhu, Lanrui Tang, Chen Huang

Knowledge graphs (KGs), with their structured representation capabilities, offer promising avenue for enhancing Retrieval Augmented Generation (RAG) systems, leading to the development of KG-RAG systems. Nevertheless, existing methods often struggle to achieve effective synergy between system effectiveness and cost efficiency, leading to neither unsatisfying performance nor excessive LLM prompt tokens and inference time. To this end, this paper proposes REMINDRAG, which employs an LLM-guided graph traversal featuring node exploration, node exploitation, and, most notably, memory replay, to improve both system effectiveness and cost efficiency. Specifically, REMINDRAG memorizes traversal experience within KG edge embeddings, mirroring the way LLMs "memorize" world knowledge within their parameters, but in a train-free manner. We theoretically and experimentally confirm the effectiveness of REMINDRAG, demonstrating its superiority over existing baselines across various benchmark datasets and LLM backbones. Our code is available at https://github.com/kilgrims/ReMindRAG.

Applications · Everything Else

Tangwen Qian, Junhe Li, Yile Chen, Gao Cong, Zezhi Shao, Jun Zhang, Tao Sun, Fei Wang, Yongjun Xu

Spatio-temporal trajectory representation learning plays a crucial role in various urban applications such as transportation systems, urban planning, and environmental monitoring. Existing methods can be divided into single-view and multi-view approaches, with the latter offering richer representations by integrating multiple sources of spatio-temporal data. However, these methods often struggle to generalize across diverse urban scenes due to multi-city structural heterogeneity, which arises from the disparities in road networks, grid layouts, and traffic regulations across cities, and the amplified seesaw phenomenon, where optimizing for one city, view, or task can degrade performance in others. These challenges hinder the deployment of trajectory learning models across multiple cities, limiting their real-world applicability. In this work, we propose SMARTraj$^2$, a novel stable multi-city adaptive method for multi-view spatio-temporal trajectory representation learning. Specifically, we introduce a feature disentanglement module to separate domain-invariant and domain-specific features, and a personalized gating mechanism to dynamically stabilize the contributions of different views and tasks. Our approach achieves superior generalization across heterogeneous urban scenes while maintaining robust performance across multiple downstream tasks. Extensive experiments on benchmark datasets demonstrate the effectiveness of SMARTraj$^2$ in enhancing cross-city generalization and outperforming state-of-the-art methods. See our project website at \url{https://github.com/GestaltCogTeam/SMARTraj}.

Computer Vision · Everything Else

Mirali Purohit, Bimal Gajera, Vatsal Malaviya, Irish Mehta, Kunal Kasodekar, Jacob Adler, Steven Lu, Umaa Rebbapragada, Hannah Kerner

Foundation models have enabled rapid progress across many specialized domains by leveraging large-scale pre-training on unlabeled data, demonstrating strong generalization to a variety of downstream tasks. While such models have gained significant attention in fields like Earth Observation, their application to Mars science remains limited. A key enabler of progress in other domains has been the availability of standardized benchmarks that support systematic evaluation. In contrast, Mars science lacks such benchmarks and standardized evaluation frameworks, which have limited progress toward developing foundation models for Martian tasks. To address this gap, we introduce Mars-Bench, the first benchmark designed to systematically evaluate models across a broad range of Mars-related tasks using both orbital and surface imagery. Mars-Bench comprises 20 datasets spanning classification, segmentation, and object detection, focused on key geologic features such as craters, cones, boulders, and frost. We provide standardized, ready-to-use datasets and baseline evaluations using models pre-trained on natural images, Earth satellite data, and state-of-the-art vision-language models. Results from all analyses suggest that Mars-specific foundation models may offer advantages over general-domain counterparts, motivating further exploration of domain-adapted pre-training. Mars-Bench aims to establish a standardized foundation for developing and comparing machine learning models for Mars science. Our data, models, and code are available at: https://mars-bench.github.io/.

Applications · Chemistry and Drug Discovery

Matthieu Kirchmeyer, Pedro O. Pinheiro, Emma Willett, Karolis Martinkus, Joseph Kleinhenz, Emily Makowski, Andrew Watkins, Vladimir Gligorijevic, Richard Bonneau, Saeed Saremi

Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBind, a framework based on computer vision to generate target-conditioned, all-atom molecules across atomic systems. FuncBind uses neural fields to represent molecules as continuous atomic densities and employs score-based generative models with modern architectures adapted from the computer vision literature. This modality-agnostic representation allows a single unified model to be trained on diverse atomic systems, from small to large molecules, and handle variable atom/residue counts, including non-canonical amino acids. FuncBind achieves competitive in silico performance in generating small molecules, macrocyclic peptides, and antibody complementarity-determining region loops, conditioned on target structures. FuncBind also generated in vitro novel antibody binders via de novo redesign of the complementarity-determining region H3 loop of two chosen co-crystal structures. As a final contribution, we introduce a new dataset and benchmark for structure-conditioned macrocyclic peptide generation.

Applications · Neuroscience, Cognitive Science

Mete Erdogan, Cengiz Pehlevan, Alper Erdogan

We introduce *Error Broadcast and Decorrelation* (EBD), a novel learning framework for neural networks that addresses credit assignment by directly broadcasting output errors to individual layers, circumventing weight transport of backpropagation. EBD is rigorously grounded in the stochastic orthogonality property of Minimum Mean Square Error estimators. This fundamental principle states that the error of an optimal estimator is orthogonal to functions of the input. Guided by this insight, EBD defines layerwise loss functions that directly penalize correlations between layer activations and output errors, thereby establishing a principled foundation for error broadcasting. This theoretically sound mechanism naturally leads to the experimentally observed three-factor learning rule and integrates with biologically plausible frameworks to enhance performance and plausibility. Numerical experiments demonstrate EBD’s competitive or better performance against other error-broadcast methods on benchmark datasets. Our findings establish EBD as an efficient, biologically plausible, and principled alternative for neural network training.

Deep Learning · Algorithms

Senkang Hu, Xudong Han, Jinqi Jiang, Yihang Tao, Zihan Fang, Yong Dai, Sam Kwong, Yuguang Fang

Adapting billion-parameter language models to a downstream task is still costly, even with parameter-efficient fine-tuning (PEFT). We re-cast task adaptation as output-distribution alignment: the objective is to steer the output distribution toward the task distribution directly during decoding rather than indirectly through weight updates. Building on this view, we introduce Steering Vector Decoding (SVDecode), a lightweight, PEFT-compatible, and theoretically grounded method. We start with a short warm-start fine-tune and extract a task-aware steering vector from the Kullback-Leibler (KL) divergence gradient between the output distribution of the warm-started and pre-trained models. This steering vector is then used to guide the decoding process to steer the model's output distribution towards the task distribution. We theoretically prove that SVDecode is first-order equivalent to the gradient step of full fine-tuning and derive a globally optimal solution for the strength of the steering vector. Across three tasks and nine benchmarks, SVDecode paired with four standard PEFT methods improves multiple-choice accuracy by up to 5 percentage points and open-ended truthfulness by 2 percentage points, with similar gains (1-2 percentage points) on commonsense datasets without adding trainable parameters beyond the PEFT adapter. SVDecode thus offers a lightweight, theoretically grounded path to stronger task adaptation for large language models.