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Social Aspects · Accountability, Transparency and Interpretability

Mehdi Naouar, Hanne Raum, Jens Rahnfeld, Yannick Vogt, Joschka Boedecker, Gabriel Kalweit, Maria Kalweit

The integration of deep learning into critical vision application areas has given rise to a necessity for techniques that can explain the rationale behind predictions. In this paper, we address this need by introducing Salvage, a novel removal-based explainability method for image classification. Our approach involves training an explainer model that learns the prediction distribution of the classifier on masked images. We first introduce the concept of Shapley-distributions, which offers a more accurate approximation of classification probability distributions than existing methods. Furthermore, we address the issue of unbalanced important and unimportant features. In such settings, naive uniform sampling of feature subsets often results in a highly unbalanced ratio of samples with high and low prediction likelihoods, which can hinder effective learning. To mitigate this, we propose an informed sampling strategy that leverages approximated feature importance scores, thereby reducing imbalance and facilitating the estimation of underrepresented features. After incorporating these two principles into our method, we conducted an extensive analysis on the ImageNette, MURA, WBC, and Pet datasets. The results show that Salvage outperforms various baseline explainability methods, including attention-, gradient-, and removal-based approaches, both qualitatively and quantitatively. Furthermore, we demonstrate that our explainer model can serve as a fully explainable classifier without a major decrease in classification performance, paving the way for fully explainable image classification.

Reinforcement Learning · Everything Else

Sascha Marton, Tim Grams, Florian Vogt, Stefan Lüdtke, Christian Bartelt, Heiner Stuckenschmidt

Reinforcement learning (RL) has seen significant success across various domains, but its adoption is often limited by the black-box nature of neural network policies, making them difficult to interpret. In contrast, symbolic policies allow representing decision-making strategies in a compact and interpretable way. However, learning symbolic policies directly within on-policy methods remains challenging.In this paper, we introduce SYMPOL, a novel method for SYMbolic tree-based on-POLicy RL. SYMPOL employs a tree-based model integrated with a policy gradient method, enabling the agent to learn and adapt its actions while maintaining a high level of interpretability.We evaluate SYMPOL on a set of benchmark RL tasks, demonstrating its superiority over alternative tree-based RL approaches in terms of performance and interpretability. Unlike existing methods, it enables gradient-based, end-to-end learning of interpretable, axis-aligned decision trees within standard on-policy RL algorithms. Therefore, SYMPOL can become the foundation for a new class of interpretable RL based on decision trees. Our implementation is available under: https://github.com/s-marton/sympol

Deep Learning · Everything Else

Olivia Wiles, Chuhan Zhang, Isabela Albuquerque, Ivana Kajić, Su Wang, Emanuele Bugliarello, Yasumasa Onoe, Pinelopi Papalampidi, Ira Ktena, Christopher Knutsen 等

While text-to-image (T2I) generative models have become ubiquitous, they do not necessarily generate images that align with a given prompt. While many metrics and benchmarks have been proposed to evaluate T2I models and alignment metrics, the impact of the evaluation components (prompt sets, human annotations, evaluation task) has not been systematically measured.We find that looking at only *one slice of data*, i.e. one set of capabilities or human annotations, is not enough to obtain stable conclusions that generalise to new conditions or slices when evaluating T2I models or alignment metrics. We address this by introducing an evaluation suite of $>$100K annotations across four human annotation templates that comprehensively evaluates models' capabilities across a range of methods for gathering human annotations and comparing models.In particular, we propose (1) a carefully curated set of prompts -- *Gecko2K*; (2) a statistically grounded method of comparing T2I models; and (3) how to systematically evaluate metrics under three *evaluation tasks* -- *model ordering, pair-wise instance scoring, point-wise instance scoring*.Using this evaluation suite, we evaluate a wide range of metrics and find that a metric may do better in one setting but worse in another.As a result, we introduce a new, interpretable auto-eval metric that is consistently better correlated with human ratings than such existing metrics on our evaluation suite--across different human templates and evaluation settings--and on TIFA160.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Yan Sun, Stanley Kok

Learning effective graph similarities is crucial for tasks like clustering, yet selecting the optimal kernel to evaluate such similarities in unsupervised settings remains a major challenge. Despite the development of various graph kernels, determining the most appropriate one for a specific task is particularly difficult in the absence of labeled data. Existing methods often struggle to handle the complex structure of graph data and rely on heuristic approaches that fail to adequately capture the global relationships between graphs. To overcome these limitations, we propose Unsupervised Multiple Kernel Learning for Graphs (UMKL-G), a model that combines multiple graph kernels without requiring labels or predefined local neighbors. Our approach preserves the topology of the data by maintaining ordinal relationships among graphs through a probability simplex, allowing for a unified and adaptive kernel learning process. We provide theoretical guarantees on the stability, robustness, and generalization of our method. Empirical results demonstrate that UMKL-G outperforms individual kernels and other state-of-the-art methods, offering a robust solution for unsupervised graph analysis.

Deep Learning · Theory

Kaiyue Wen, Huaqing Zhang, Hongzhou Lin, Jingzhao Zhang

Chain-of-thought (CoT) significantly enhances the reasoning performance of large language models (LLM). While current theoretical studies often attribute this improvement to increased expressiveness and computational capacity, we argue that expressiveness is not the primary limitation in the LLM regime, as current large models will fail on simple tasks. Using a parity-learning setup, we demonstrate that CoT can substantially improve sample efficiency even when the representation power is sufficient. Specifically, with CoT, a transformer can learn the function within polynomial samples, whereas without CoT, the required sample size is exponential. Additionally, we show that CoT simplifies the learning process by introducing sparse sequential dependencies among input tokens, and leads to a sparse and interpretable attention. We validate our theoretical analysis with both synthetic and real-world experiments, confirming that sparsity in attention layers is a key factor of the improvement induced by CoT.

Applications · Neuroscience, Cognitive Science

Tanishq Kumar, Blake Bordelon, Cengiz Pehlevan, Venkatesh Murthy, Samuel Gershman

Does learning of task-relevant representations stop when behavior stops changing? Motivated by recent work in machine learning and the intuitive observation that human experts continue to learn after mastery, we hypothesize that task-specific representation learning in cortex can continue, even when behavior saturates. In a novel reanalysis of recently published neural data, we find evidence for such learning in posterior piriform cortex of mice following continued training on a task, long after behavior saturates at near-ceiling performance ("overtraining"). We demonstrate that class representations in cortex continue to separate during overtraining, so that examples that were incorrectly classified at the beginning of overtraining can abruptly be correctly classified later on, despite no changes in behavior during that time. We hypothesize this hidden learning takes the form of approximate margin maximization; we validate this and other predictions in the neural data, as well as build and interpret a simple synthetic model that recapitulates these phenomena. We conclude by demonstrating how this model of late-time feature learning implies an explanation for the empirical puzzle of overtraining reversal in animal learning, where task-specific representations are more robust to particular task changes because the learned features can be reused.

Applications · Robotics

Hongyin Zhang, Pengxiang Ding, Shangke Lyu, Ying Peng, Donglin Wang

With the rapid development of embodied artificial intelligence, significant progress has been made in vision-language-action (VLA) models for general robot decision-making. However, the majority of existing VLAs fail to account for the inevitable external perturbations encountered during deployment. These perturbations introduce unforeseen state information to the VLA, resulting in inaccurate actions and consequently, a significant decline in generalization performance. The classic internal model control (IMC) principle demonstrates that a closed-loop system with an internal model that includes external input signals can accurately track the reference input and effectively offset the disturbance. We propose a novel closed-loop VLA method GEVRM that integrates the IMC principle to enhance the robustness of robot visual manipulation. The text-guided video generation model in GEVRM can generate highly expressive future visual planning goals. Simultaneously, we evaluate perturbations by simulating responses, which are called internal embeddings and optimized through prototype contrastive learning. This allows the model to implicitly infer and distinguish perturbations from the external environment. The proposed GEVRM achieves state-of-the-art performance on both standard and perturbed CALVIN benchmarks and shows significant improvements in realistic robot tasks.

Applications · Neuroscience, Cognitive Science

Atsunobu Kotani, Yi-Ren Ng

It is a mystery how the brain decodes color vision purely from the optic nerve signals it receives, with a core inferential challenge being how it disentangles internal perception with the correct color dimensionality from the unknown encoding properties of the eye. In this paper, we introduce a computational framework for modeling this emergence of human color vision by simulating both the eye and the cortex. Existing research often overlooks how the cortex develops color vision or represents color space internally, assuming that the color dimensionality is known a priori; however, we argue that the visual cortex has the capability and the challenge of inferring the color dimensionality purely from fluctuations in the optic nerve signals. To validate our theory, we introduce a simulation engine for biological eyes based on established vision science and generate optic nerve signals resulting from looking at natural images. Further, we propose a bio-plausible model of cortical learning based on self-supervised prediction of optic nerve signal fluctuations under natural eye motions. We show that this model naturally learns to generate color vision by disentangling retinal invariants from the sensory signals. When the retina contains $N$ types of color photoreceptors, our simulation shows that $N$-dimensional color vision naturally emerges, verified through formal colorimetry. Using this framework, we also present the first simulation work that successfully boosts the color dimensionality, as observed in gene therapy on squirrel monkeys, and demonstrates the possibility of enhancing human color vision from 3D to 4D.

Applications · Neuroscience, Cognitive Science

Atsunobu Kotani, Yi-Ren Ng

It is a mystery how the brain decodes color vision purely from the optic nerve signals it receives, with a core inferential challenge being how it disentangles internal perception with the correct color dimensionality from the unknown encoding properties of the eye. In this paper, we introduce a computational framework for modeling this emergence of human color vision by simulating both the eye and the cortex. Existing research often overlooks how the cortex develops color vision or represents color space internally, assuming that the color dimensionality is known a priori; however, we argue that the visual cortex has the capability and the challenge of inferring the color dimensionality purely from fluctuations in the optic nerve signals. To validate our theory, we introduce a simulation engine for biological eyes based on established vision science and generate optic nerve signals resulting from looking at natural images. Further, we propose a bio-plausible model of cortical learning based on self-supervised prediction of optic nerve signal fluctuations under natural eye motions. We show that this model naturally learns to generate color vision by disentangling retinal invariants from the sensory signals. When the retina contains $N$ types of color photoreceptors, our simulation shows that $N$-dimensional color vision naturally emerges, verified through formal colorimetry. Using this framework, we also present the first simulation work that successfully boosts the color dimensionality, as observed in gene therapy on squirrel monkeys, and demonstrates the possibility of enhancing human color vision from 3D to 4D.

Reinforcement Learning · Batch/Offline

Emilien Biré, Anthony Kobanda, Ludovic Denoyer, Rémy Portelas

Developing agents for complex and underspecified tasks, where no clear objective exists, remains challenging but offers many opportunities. This is especially true in video games, where simulated players (bots) need to play realistically, and there is no clear reward to evaluate them. While imitation learning has shown promise in such domains, these methods often fail when agents encounter out-of-distribution scenarios during deployment. Expanding the training dataset is a common solution, but it becomes impractical or costly when relying on human demonstrations. This article addresses active imitation learning, aiming to trigger expert intervention only when necessary, reducing the need for constant expert input along training. We introduce Random Network Distillation DAgger (RND-DAgger), a new active imitation learning method that limits expert querying by using a learned state-based out-of-distribution measure to trigger interventions. This approach avoids frequent expert-agent action comparisons, thus making the expert intervene only when it is useful. We evaluate RND-DAgger against traditional imitation learning and other active approaches in 3D video games (racing and third-person navigation) and in a robotic locomotion task and show that RND-DAgger surpasses previous methods by reducing expert queries.https://sites.google.com/view/rnd-dagger

Applications · Health

Hantao Zhang, Yuhe Liu, Jiancheng Yang, Shouhong Wan, Xinyuan Wang, Wei Peng, Pascal Fua

Patient data from real-world clinical practice often suffers from data scarcity and long-tail imbalances, leading to biased outcomes or algorithmic unfairness. This study addresses these challenges by generating lesion-containing image-segmentation pairs from lesion-free images. Previous efforts in medical imaging synthesis have struggled with separating lesion information from background, resulting in low-quality backgrounds and limited control over the synthetic output. Inspired by diffusion-based image inpainting, we propose LeFusion, a lesion-focused diffusion model. By redesigning the diffusion learning objectives to focus on lesion areas, we simplify the learning process and improve control over the output while preserving high-fidelity backgrounds by integrating forward-diffused background contexts into the reverse diffusion process. Additionally, we tackle two major challenges in lesion texture synthesis: 1) multi-peak and 2) multi-class lesions. We introduce two effective strategies: histogram-based texture control and multi-channel decomposition, enabling the controlled generation of high-quality lesions in difficult scenarios. Furthermore, we incorporate lesion mask diffusion, allowing control over lesion size, location, and boundary, thus increasing lesion diversity. Validated on 3D cardiac lesion MRI and lung nodule CT datasets, LeFusion-generated data significantly improves the performance of state-of-the-art segmentation models, including nnUNet and SwinUNETR.

Applications · Computer Vision

Ziyu Tang, Weicai Ye, Yifan Wang, Di Huang, Hujun Bao, Tong He, Guofeng Zhang

Neural implicit reconstruction via volume rendering has demonstrated its effectiveness in recovering dense 3D surfaces. However, it is non-trivial to simultaneously recover meticulous geometry and preserve smoothness across regions with differing characteristics. To address this issue, previous methods typically employ geometric priors, which are often constrained by the performance of the prior models. In this paper, we propose ND-SDF, which learns a Normal Deflection field to represent the angular deviation between the scene normal and the prior normal. Unlike previous methods that uniformly apply geometric priors on all samples, introducing significant bias in accuracy, our proposed normal deflection field dynamically learns and adapts the utilization of samples based on their specific characteristics, thereby improving both the accuracy and effectiveness of the model. Our method not only obtains smooth weakly textured regions such as walls and floors but also preserves the geometric details of complex structures. In addition, we introduce a novel ray sampling strategy based on the deflection angle to facilitate the unbiased rendering process, which significantly improves the quality and accuracy of intricate surfaces, especially on thin structures. Consistent improvements on various challenging datasets demonstrate the superiority of our method.

Applications · Language, Speech and Dialog

Fantine Huot, Reinald Kim Amplayo, Jennimaria Palomaki, Alice Shoshana Jakobovits, Elizabeth Clark, Mirella Lapata

Writing compelling fiction is a multifaceted process combining elements such as crafting a plot, developing interesting characters, and using evocative language. While large language models (LLMs) show promise for story writing, they currently rely heavily on intricate prompting, which limits their use. We propose Agents' Room, a generation framework inspired by narrative theory, that decomposes narrative writing into subtasks tackled by specialized agents. To illustrate our method, we introduce Tell Me A Story, a high-quality dataset of complex writing prompts and human-written stories, and a novel evaluation framework designed specifically for assessing long narratives. We show that Agents' Room generates stories that are preferred by expert evaluators over those produced by baseline systems by leveraging collaboration and specialization to decompose the complex story writing task into tractable components. We provide extensive analysis with automated and human-based metrics of the generated output.

Theory · Active Learning and Interactive Learning

Michelle Zhao, Henny Admoni, Reid Simmons, Aaditya Ramdas, Andrea Bajcsy

In interactive imitation learning (IL), uncertainty quantification offers a way for the learner (i.e. robot) to contend with distribution shifts encountered during deployment by actively seeking additional feedback from an expert (i.e. human) online. Prior works use mechanisms like ensemble disagreement or Monte Carlo dropout to quantify when black-box IL policies are uncertain; however, these approaches can lead to overconfident estimates when faced with deployment-time distribution shifts. Instead, we contend that we need uncertainty quantification algorithms that can leverage the expert human feedback received during deployment time to adapt the robot's uncertainty online. To tackle this, we draw upon online conformal prediction, a distribution-free method for constructing prediction intervals online given a stream of ground-truth labels. Human labels, however, are intermittent in the interactive IL setting. Thus, from the conformal prediction side, we introduce a novel uncertainty quantification algorithm called intermittent quantile tracking (IQT) that leverages a probabilistic model of intermittent labels, maintains asymptotic coverage guarantees, and empirically achieves desired coverage levels. From the interactive IL side, we develop ConformalDAgger, a new approach wherein the robot uses prediction intervals calibrated by IQT as a reliable measure of deployment-time uncertainty to actively query for more expert feedback. We compare ConformalDAgger to prior uncertainty-aware DAgger methods in scenarios where the distribution shift is (and isn't) present because of changes in the expert's policy. We find that in simulated and hardware deployments on a 7DOF robotic manipulator, ConformalDAgger detects high uncertainty when the expert shifts and increases the number of interventions compared to baselines, allowing the robot to more quickly learn the new behavior.

Reinforcement Learning · Deep RL

Eliot Xing, Vernon Luk, Jean Oh

Recent advances in GPU-based parallel simulation have enabled practitioners to collect large amounts of data and train complex control policies using deep reinforcement learning (RL), on commodity GPUs. However, such successes for RL in robotics have been limited to tasks sufficiently simulated by fast rigid-body dynamics. Simulation techniques for soft bodies are comparatively several orders of magnitude slower, thereby limiting the use of RL due to sample complexity requirements. To address this challenge, this paper presents both a novel RL algorithm and a simulation platform to enable scaling RL on tasks involving rigid bodies and deformables. We introduce Soft Analytic Policy Optimization (SAPO), a maximum entropy first-order model-based actor-critic RL algorithm, which uses first-order analytic gradients from differentiable simulation to train a stochastic actor to maximize expected return and entropy. Alongside our approach, we develop Rewarped, a parallel differentiable multiphysics simulation platform that supports simulating various materials beyond rigid bodies. We re-implement challenging manipulation and locomotion tasks in Rewarped, and show that SAPO outperforms baselines over a range of tasks that involve interaction between rigid bodies, articulations, and deformables. Additional details at https://rewarped.github.io/.

Miscellaneous Aspects of Machine Learning · Representation Learning

Wenxuan Wang, Quan Sun, Fan Zhang, Yepeng Tang, Jing Liu, Xinlong Wang

Contrastive Language-Image Pre-training (CLIP), which excels at abstracting open-world representations across domains and modalities, has become a foundation for a variety of vision and multimodal tasks. However, recent studies reveal that CLIP has severe visual shortcomings, such as which can hardly distinguish orientation, quantity, color, structure, etc. These visual shortcomings also limit the perception capabilities of multimodal large language models (MLLMs) built on CLIP. The main reason could be that the image-text pairs used to train CLIP are inherently biased, due to the lack of the distinctiveness of the text and the diversity of images. In this work, we present a simple post-training approach for CLIP models, which largely overcomes its visual shortcomings via a self-supervised diffusion process. We introduce DIVA, which uses the DIffusion model as a Visual Assistant for CLIP. Specifically, DIVA leverages generative feedback from text-to-image diffusion models to optimize CLIP representations, with only images (without corresponding text). We demonstrate that DIVA improves CLIP's performance on the challenging MMVP-VLM benchmark which assesses fine-grained visual abilities to a large extent (e.g., 3-7%), and enhances the performance of MLLMs and vision models on multimodal understanding and segmentation tasks. Extensive evaluation on 29 image classification and retrieval benchmarks confirms that our framework preserves CLIP's strong zero-shot capabilities. The code is publicly available at https://github.com/baaivision/DIVA.

Applications · Neuroscience, Cognitive Science

Wei-Bang Jiang, Yansen Wang, Bao-liang Lu, Dongsheng Li

Recent advancements for large-scale pre-training with neural signals such as electroencephalogram (EEG) have shown promising results, significantly boosting the development of brain-computer interfaces (BCIs) and healthcare. However, these pre-trained models often require full fine-tuning on each downstream task to achieve substantial improvements, limiting their versatility and usability, and leading to considerable resource wastage. To tackle these challenges, we propose NeuroLM, the first multi-task foundation model that leverages the capabilities of Large Language Models (LLMs) by regarding EEG signals as a foreign language, endowing the model with multi-task learning and inference capabilities. Our approach begins with learning a text-aligned neural tokenizer through vector-quantized temporal-frequency prediction, which encodes EEG signals into discrete neural tokens. These EEG tokens, generated by the frozen vector-quantized (VQ) encoder, are then fed into an LLM that learns causal EEG information via multi-channel autoregression. Consequently, NeuroLM can understand both EEG and language modalities. Finally, multi-task instruction tuning adapts NeuroLM to various downstream tasks. We are the first to demonstrate that, by specific incorporation with LLMs, NeuroLM unifies diverse EEG tasks within a single model through instruction tuning. The largest variant NeuroLM-XL has record-breaking 1.7B parameters for EEG signal processing, and is pre-trained on a large-scale corpus comprising approximately 25,000-hour EEG data. When evaluated on six diverse downstream datasets, NeuroLM showcases the huge potential of this multi-task learning paradigm.

Applications · Chemistry and Drug Discovery

Zhiyuan Liu, Yanchen Luo, Han Huang, Enzhi Zhang, Sihang Li, Junfeng Fang, Yaorui SHI, Xiang Wang, Kenji Kawaguchi, Tat-Seng Chua

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100\% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26\% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13\% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Deep Learning · Attention Mechanisms

Shuai Wang, Malu Zhang, Dehao Zhang, Ammar Belatreche, Yichen Xiao, Yu Liang, Yimeng Shan, Qian Sun, Enqi Zhang, Yang Yang

The combination of Spiking Neural Networks (SNNs) and Vision Transformers (ViTs) holds potential for achieving both energy efficiency and high performance, particularly suitable for edge vision applications. However, a significant performance gap still exists between SNN-based ViTs and their ANN counterparts. Here, we first analyze why SNN-based ViTs suffer from limited performance and identify a mismatch between the vanilla self-attention mechanism and spatio-temporal spike trains. This mismatch results in degraded spatial relevance and limited temporal interactions. To address these issues, we draw inspiration from biological saccadic attention mechanisms and introduce an innovative Saccadic Spike Self-Attention (SSSA) method. Specifically, in the spatial domain, SSSA employs a novel spike distribution-based method to effectively assess the relevance between Query and Key pairs in SNN-based ViTs. Temporally, SSSA employs a saccadic interaction module that dynamically focuses on selected visual areas at each timestep and significantly enhances whole scene understanding through temporal interactions.Building on the SSSA mechanism, we develop a SNN-based Vision Transformer (SNN-ViT). Extensive experiments across various visual tasks demonstrate that SNN-ViT achieves state-of-the-art performance with linear computational complexity. The effectiveness and efficiency of the SNN-ViT highlight its potential for power-critical edge vision applications.

Deep Learning · Large Language Models

Linh The Nguyen, Dat Quoc Nguyen

Adapter-based fine-tuning methods insert small, trainable adapters into frozen pre-trained LLMs, significantly reducing computational costs while maintaining performance. However, despite these advantages, traditional adapter fine-tuning suffers from training instability due to random weight initialization. This instability can lead to inconsistent performance across different runs. Therefore, to address this issue, this blog post introduces pre-trained foundation adapters as a technique for weight initialization. This technique potentially improves the efficiency and effectiveness of the fine-tuning process. Specifically, we combine continual pre-training and knowledge distillation to pre-train foundation adapters. Experiments confirm the effectiveness of this approach across multiple tasks. Moreover, we highlight the advantage of using pre-trained foundation adapter weights over random initialization specifically in a summarization task.