ICLR 2025 论文列表

Glycans are basic biomolecules and perform essential functions within living organisms. The rapid increase of functional glycan data provides a good opportunity for machine learning solutions to glycan understanding. However, there still lacks a standard machine learning benchmark for glycan property and function prediction. In this work, we fill this blank by building a comprehensive benchmark for Glycan Machine Learning (GlycanML). The GlycanML benchmark consists of diverse types of tasks including glycan taxonomy prediction, glycan immunogenicity prediction, glycosylation type prediction, and protein-glycan interaction prediction. Glycans can be represented by both sequences and graphs in GlycanML, which enables us to extensively evaluate sequence-based models and graph neural networks (GNNs) on benchmark tasks. Furthermore, by concurrently performing eight glycan taxonomy prediction tasks, we introduce the GlycanML-MTL testbed for multi-task learning (MTL) algorithms. Also, we evaluate how taxonomy prediction can boost other three function prediction tasks by MTL. Experimental results show the superiority of modeling glycans with multi-relational GNNs, and suitable MTL methods can further boost model performance. We provide all datasets and source codes at https://github.com/GlycanML/GlycanML and maintain a leaderboard at https://GlycanML.github.io/project

Multi-agent reinforcement learning (MARL) methods struggle with the non-stationarity of multi-agent systems and fail to adaptively learn online when tested with novel agents. Here, we leverage large language models (LLMs) to create an autonomous agent that can handle these challenges. Our agent, Hypothetical Minds, consists of a cognitively-inspired architecture, featuring modular components for perception, memory, and hierarchical planning over two levels of abstraction. We introduce the Theory of Mind module that scaffolds the high-level planning process by generating hypotheses about other agents' strategies in natural language. It then evaluates and iteratively refines these hypotheses by reinforcing hypotheses that make correct predictions about the other agents' behavior. Hypothetical Minds significantly improves performance over previous LLM-agent and RL baselines on a range of competitive, mixed motive, and collaborative domains in the Melting Pot benchmark, including both dyadic and population-based environments. Additionally, comparisons against LLM-agent baselines and ablations reveal the importance of hypothesis evaluation and refinement for succeeding on complex scenarios.

Describing skills in natural language has the potential to provide an accessible way to inject human knowledge about decision-making into an AI system. We present MaestroMotif, a method for AI-assisted skill design, which yields high-performing and adaptable agents. MaestroMotif leverages the capabilities of Large Language Models (LLMs) to effectively create and reuse skills. It first uses an LLM's feedback to automatically design rewards corresponding to each skill, starting from their natural language description. Then, it employs an LLM's code generation abilities, together with reinforcement learning, for training the skills and combining them to implement complex behaviors specified in language. We evaluate MaestroMotif using a suite of complex tasks in the NetHack Learning Environment (NLE), demonstrating that it surpasses existing approaches in both performance and usability.

The Segment Anything Model (SAM) achieves remarkable promptable segmentation given high-quality prompts which, however, often require good skills to specify. To make SAM robust to casual prompts, this paper presents the first comprehensive analysis on SAM’s segmentation stability across a diverse spectrum of prompt qualities, notably imprecise bounding boxes and insufficient points. Our key finding reveals that given such low-quality prompts, SAM’s mask decoder tends to activate image features that are biased towards the background or confined to specific object parts. To mitigate this issue, our key idea consists of calibrating solely SAM’s mask attention by adjusting the sampling locations and amplitudes of image features, while the original SAM model architecture and weights remain unchanged. Consequently, our deformable sampling plugin (DSP) enables SAM to adaptively shift attention to the prompted target regions in a data-driven manner. During inference, dynamic routing plugin (DRP) is proposed that toggles SAM between the deformable and regular grid sampling modes, conditioned on the input prompt quality. Thus, our solution, termed Stable-SAM, offers several advantages: 1) improved SAM’s segmentation stability across a wide range of prompt qualities, while 2) retaining SAM’s powerful promptable segmentation efficiency and generality, with 3) minimal learnable parameters (0.08 M) and fast adaptation. Extensive experiments validate the effectiveness and advantages of our approach, underscoring Stable-SAM as a more robust solution for segmenting anything. Codes are at https://github.com/fanq15/Stable-SAM.

Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction. We demonstrate that standard permutation equivariant denoisers face fundamental limitations in these tasks due to their inability to break symmetries in noisy inputs. To address this, we propose \emph{aligning} input and target graphs to break input symmetries while preserving permutation equivariance in non-matching graph portions. Using retrosynthesis (i.e., the task of predicting precursors for synthesis of a given target molecule) as our application domain, we show how alignment dramatically improves discrete diffusion model performance from $5$\% to a SOTA-matching $54.7$\% top-1 accuracy. Code is available at https://github.com/Aalto-QuML/DiffAlign.

Federated Learning (FL) offers a promising framework for collaborative and privacy-preserving machine learning across distributed data sources. However, the substantial communication costs associated with FL significantly challenge its efficiency. Specifically, in each communication round, the communication costs scale linearly with the model's dimension, which presents a formidable obstacle, especially in large model scenarios. Despite various communication-efficient strategies, the intrinsic dimension-dependent communication cost remains a major bottleneck for current FL implementations. This paper proposes a novel dimension-free communication algorithm - DeComFL, which leverages the zeroth-order optimization techniques and reduces the communication cost from $\mathcal{O}(d)$ to $\mathcal{O}(1)$ by transmitting only a constant number of scalar values between clients and the server in each round, regardless of the dimension $d$ of the model parameters. Theoretically, in non-convex functions, we prove that our algorithm achieves state-of-the-art rates, which show a linear speedup of the number of clients and local steps under standard assumptions. With additional low effective rank assumption, we can further show that the convergence rate is independent of the model dimension $d$ as well. Empirical evaluations, encompassing both classic deep learning training and large language model fine-tuning, demonstrate significant reductions in communication overhead. Notably, DeComFL achieves this by transmitting only around 1MB of data in total between the server and a client to fine-tune a model with billions of parameters. The code is available at https://github.com/ZidongLiu/DeComFL.

Recent advances in large language and vision-language models have enabled zero-shot inference, allowing models to solve new tasks without task-specific training. Various adaptation techniques such as prompt engineering, In-Context Learning (ICL), and supervised fine-tuning can further enhance the model’s performance on a downstream task, but they require substantial manual effort to construct effective prompts or labeled examples. In this work, we introduce a joint inference framework for fully unsupervised adaptation, eliminating the need for manual prompt engineering and labeled examples. Unlike zero-shot inference, which makes independent predictions, the joint inference makes predictions simultaneously for all inputs in a given task. Since direct joint inference involves computationally expensive optimization, we develop efficient approximation techniques, leading to two unsupervised adaptation methods: unsupervised fine-tuning and unsupervised ICL. We demonstrate the effectiveness of our methods across diverse tasks and models, including language-only Llama-3.1 on natural language processing tasks, reasoning-oriented Qwen2.5-Math on grade school math problems, vision-language OpenFlamingo on vision tasks, and the API-only access GPT-4o model on massive multi-discipline tasks. Our experiments demonstrate substantial improvements over the standard zero-shot approach, including 39% absolute improvement on the challenging GSM8K math reasoning dataset. Remarkably, despite being fully unsupervised, our framework often performs on par with supervised approaches that rely on ground truth labels.

Documents are visually rich structures that convey information through text, but also figures, page layouts, tables, or even fonts. Since modern retrieval systems mainly rely on the textual information they extract from document pages to index documents -often through lengthy and brittle processes-, they struggle to exploit key visual cues efficiently. This limits their capabilities in many practical document retrieval applications such as Retrieval Augmented Generation (RAG). To benchmark current systems on visually rich document retrieval, we introduce the Visual Document Retrieval Benchmark $\textit{ViDoRe}$, composed of various page-level retrieval tasks spanning multiple domains, languages, and practical settings. The inherent complexity and performance shortcomings of modern systems motivate a new concept; doing document retrieval by directly embedding the images of the document pages. We release $\textit{ColPali}$, a Vision Language Model trained to produce high-quality multi-vector embeddings from images of document pages. Combined with a late interaction matching mechanism, $\textit{ColPali}$ largely outperforms modern document retrieval pipelines while being drastically simpler, faster and end-to-end trainable. We release models, data, code and benchmarks under open licenses at https://hf.co/vidore.

In real-world applications, a reinforcement learning (RL) agent should consider multiple objectives and adhere to safety guidelines. To address these considerations, we propose a constrained multi-objective RL algorithm named constrained multi-objective gradient aggregator (CoMOGA). In the field of multi-objective optimization, managing conflicts between the gradients of the multiple objectives is crucial to prevent policies from converging to local optima. It is also essential to efficiently handle safety constraints for stable training and constraint satisfaction. We address these challenges straightforwardly by treating the maximization of multiple objectives as a constrained optimization problem (COP), where the constraints are defined to improve the original objectives. Existing safety constraints are then integrated into the COP, and the policy is updated by solving the COP, which ensures the avoidance of gradient conflicts. Despite its simplicity, CoMOGA guarantees convergence to global optima in a tabular setting. Through various experiments, we have confirmed that preventing gradient conflicts is critical, and the proposed method achieves constraint satisfaction across all tasks.

Post-training quantization (PTQ) techniques applied to weights, activations, and the KV cache greatly reduce memory usage, latency, and power consumption of Large Language Models (LLMs), but may lead to large quantization errors when outliers are present. Rotating activation or weight matrices helps remove outliers and benefits quantization. In this work, we identify a collection of applicable rotation parameterizations that lead to identical outputs in full-precision Transformer architectures while enhancing quantization accuracy. In addition, we find that some random rotations lead to much better quantization than others, with an up to 13 points difference in downstream zero-shot reasoning performance. As a result, we propose SpinQuant, a novel approach that incorporates learned rotation matrices for optimal quantized network accuracy. With 4-bit quantization of weight, activation, and KV-cache, SpinQuant narrows the accuracy gap on zero-shot reasoning tasks with full precision to merely 2.9 points on the LLaMA-2 7B model, surpassing LLM-QAT by 19.1 points and SmoothQuant by 25.0 points. Furthermore, SpinQuant also outperforms concurrent work QuaRot, which applies random rotations to remove outliers. In particular, for LLaMA-3 8B models that are hard to quantize, SpinQuant reduces the gap to full precision by up to 45.1% relative to QuaRot. Code is available at https://github.com/facebookresearch/SpinQuant.

In this paper, we study the loss landscape of one-hidden-layer neural networks with ReLU-like activation functions trained with the empirical squared loss using gradient descent (GD). We identify the stationary points of such networks, which significantly slow down loss decrease during training. To capture such points while accounting for the non-differentiability of the loss, the stationary points that we study are directional stationary points, rather than other notions like Clarke stationary points. We show that, if a stationary point does not contain "escape neurons", which are defined with first-order conditions, it must be a local minimum. Moreover, for the scalar-output case, the presence of an escape neuron guarantees that the stationary point is not a local minimum. Our results refine the description of the *saddle-to-saddle* training process starting from infinitesimally small (vanishing) initialization for shallow ReLU-like networks: By precluding the saddle escape types that previous works did not rule out, we advance one step closer to a complete picture of the entire dynamics. Moreover, we are also able to fully discuss how network embedding, which is to instantiate a narrower network with a wider network, reshapes the stationary points.

Conformal prediction provides model-agnostic and distribution-free uncertainty quantification through prediction sets that are guaranteed to include the ground truth with any user-specified probability. Yet, conformal prediction is not reliable under poisoning attacks where adversaries manipulate both training and calibration data, which can significantly alter prediction sets in practice. As a solution, we propose reliable prediction sets (RPS): the first efficient method for constructing conformal prediction sets with provable reliability guarantees under poisoning. To ensure reliability under training poisoning, we introduce smoothed score functions that reliably aggregate predictions of classifiers trained on distinct partitions of the training data. To ensure reliability under calibration poisoning, we construct multiple prediction sets, each calibrated on distinct subsets of the calibration data. We then aggregate them into a majority prediction set, which includes a class only if it appears in a majority of the individual sets. Both proposed aggregations mitigate the influence of datapoints in the training and calibration data on the final prediction set. We experimentally validate our approach on image classification tasks, achieving strong reliability while maintaining utility and preserving coverage on clean data. Overall, our approach represents an important step towards more trustworthy uncertainty quantification in the presence of data poisoning.

Federated Learning (FL) algorithms using Knowledge Distillation (KD) have received increasing attention due to their favorable properties with respect to privacy, non-i.i.d. data and communication cost. These methods depart from transmitting model parameters and instead communicate information about a learning task by sharing predictions on a public dataset. In this work, we study the performance of such approaches in the byzantine setting, where a subset of the clients act in an adversarial manner aiming to disrupt the learning process. We show that KD-based FL algorithms are remarkably resilient and analyze how byzantine clients can influence the learning process. Based on these insights, we introduce two new byzantine attacks and demonstrate their ability to break existing byzantine-resilient methods. Additionally, we propose a novel defence method which enhances the byzantine resilience of KD-based FL algorithms. Finally, we provide a general framework to obfuscate attacks, making them significantly harder to detect, thereby improving their effectiveness.

Decomposing geometry, materials and lighting from a set of images, namely inverse rendering, has been a long-standing problem in computer vision and graphics. Recent advances in neural rendering enable photo-realistic and plausible inverse rendering results. The emergence of 3D Gaussian Splatting has boosted it to the next level by showing real-time rendering potentials. An intuitive finding is that the models used for inverse rendering do not take into account the dependency of opacity w.r.t. material properties, namely cross section, as suggested by optics. Therefore, we develop a novel approach that adds this dependency to the modeling itself. Inspired by radiative transfer, we augment the opacity term by introducing a neural network that takes as input material properties to provide modeling of cross section and a physically correct activation function. The gradients for material properties are therefore not only from color but also from opacity, facilitating a constraint for their optimization. Therefore, the proposed method incorporates more accurate physical properties compared to previous works. We implement our method into 3 different baselines that use Gaussian Splatting for inverse rendering and achieve significant improvements universally in terms of novel view synthesis and material modeling.

Estimating an individual's potential outcomes under counterfactual treatments is a challenging task for traditional causal inference and supervised learning approaches when the outcome is high-dimensional (e.g. gene expressions, facial images) and covariates are relatively limited. In this case, to predict one's outcomes under counterfactual treatments, it is crucial to leverage individual information contained in the observed outcome in addition to the covariates. Prior works using variational inference in counterfactual generative modeling have been focusing on neural adaptations and model variants within the conditional variational autoencoder formulation, which we argue is fundamentally ill-suited to the notion of counterfactual in causal inference. In this work, we present a novel variational Bayesian causal inference framework and its theoretical backings to properly handle counterfactual generative modeling tasks, through which we are able to conduct counterfactual supervision end-to-end during training without any counterfactual samples, and encourage disentangled exogenous noise abduction that aids the correct identification of causal effect in counterfactual generations. In experiments, we demonstrate the advantage of our framework compared to state-of-the-art models in counterfactual generative modeling on multiple benchmarks.

Machine unlearning is the process of efficiently removing the influence of a training data instance from a trained machine learning model without retraining it from scratch. A popular subclass of unlearning approaches is exact machine unlearning, which focuses on techniques that explicitly guarantee the removal of the influence of a data instance from a model. Exact unlearning approaches use a machine learning model in which individual components are trained on disjoint subsets of the data. During deletion, exact unlearning approaches only retrain the affected components rather than the entire model. While existing approaches reduce retraining costs, it can still be expensive for an organization to retrain a model component as it requires halting a system in production, which leads to service failure and adversely impacts customers. To address these challenges, we introduce an exact unlearning framework -- Sequence-aware Sharded Sliced Training (S3T), which is designed to enhance the deletion capabilities of an exact unlearning system while minimizing the impact on model's performance. At the core of S3T, we utilize a lightweight parameter-efficient fine-tuning approach that enables parameter isolation by sequentially training layers with disjoint data slices. This enables efficient unlearning by simply deactivating the layers affected by data deletion. Furthermore, to reduce the retraining cost and improve model performance, we train the model on multiple data sequences, which allows S3T to handle an increased number of deletion requests. Both theoretically and empirically, we demonstrate that S3T attains superior deletion capabilities and enhanced performance compared to baselines across a wide range of settings.

Instruction-tuned language models (LM) are able to respond to imperative commands, providing a more natural user interface compared to their base counterparts. In this work, we present Promptriever, the first retrieval model able to be prompted like an LM. To train Promptriever, we curate and release a new instance-level instruction training set from MS MARCO, spanning nearly 500k instances. Promptriever not only achieves strong performance on standard retrieval tasks, but also follows instructions. We observe: (1) large gains (reaching SoTA) on following detailed relevance instructions (+14.3 p-MRR / +3.1 nDCG on FollowIR), (2) significantly increased robustness to lexical choices/phrasing in the query+instruction (+12.9 Robustness@10 on InstructIR), and (3) the ability to perform hyper-parameter search via prompting to reliably improve retrieval performance (+1.4 average increase on BEIR). Promptriever demonstrates that retrieval models can be controlled with prompts on a per-query basis, setting the stage for future work aligning LM prompting techniques with information retrieval.

We introduce DarkBench, a comprehensive benchmark for detecting dark design patterns—manipulative techniques that influence user behavior—in interactions with large language models (LLMs). Our benchmark comprises 660 prompts across six categories: brand bias, user retention, sycophancy, anthropomorphism, harmful generation, and sneaking. We evaluate models from five leading companies (OpenAI, Anthropic, Meta, Mistral, Google) and find that some LLMs are explicitly designed to favor their developers' products and exhibit untruthful communication, among other manipulative behaviors. Companies developing LLMs should recognize and mitigate the impact of dark design patterns to promote more ethical Al.

Self-supervised pre-trained audio networks have seen widespread adoption in real-world systems, particularly in multi-modal large language models. These networks are often employed in a frozen state, under the assumption that the self-supervised pre-training has sufficiently equipped them to handle real-world audio. However, a critical question remains: how well do these models actually perform in real-world conditions, where audio is typically polyphonic and complex, involving multiple overlapping sound sources? Current audio self-supervised learning (SSL) methods are often benchmarked on datasets predominantly featuring monophonic audio, such as environmental sounds, and speech. As a result, the ability of SSL models to generalize to polyphonic audio, a common characteristic in natural scenarios, remains underexplored. This limitation raises concerns about the practical robustness of SSL models in more realistic audio settings. To address this gap, we introduce Self-Supervised Learning from Audio Mixtures (SSLAM), a novel direction in audio SSL research, designed to improve the model’s ability to learn from polyphonic data while maintaining strong performance on monophonic data. We thoroughly evaluate SSLAM on standard audio SSL benchmark datasets which are predominantly monophonic and conduct a comprehensive comparative analysis against state-of-the-art (SOTA) methods using a range of high-quality, publicly available polyphonic datasets. SSLAM not only improves model performance on polyphonic audio, but also maintains or exceeds performance on standard audio SSL benchmarks. Notably, it achieves up to a 3.9% improvement on the AudioSet-2M(AS-2M), reaching a mean average precision (mAP) of 50.2. For polyphonic datasets, SSLAM sets new SOTA in both linear evaluation and fine-tuning regimes with performance improvements of up to 9.1%(mAP). These results demonstrate SSLAM's effectiveness in both polyphonic and monophonic soundscapes, significantly enhancing the performance of audio SSL models. Code and pre-trained models are available at https://github.com/ta012/SSLAM.