ICLR 2025 Papers

Molecule-and-text cross-modal representation learning has emerged as a promising direction for enhancing the quality of molecular representation, thereby improving performance in various scientific fields. However, most approaches employ a global alignment approach to learn the knowledge from different modalities that may fail to capture fine-grained information, such as molecule-and-text fragments and stereoisomeric nuances, which is crucial for downstream tasks. Furthermore, it is incapable of modeling such information using a similar global alignment strategy due to the lack of annotations about the fine-grained fragments in the existing dataset. In this paper, we propose Atomas, a hierarchical molecular representation learning framework that jointly learns representations from SMILES strings and text. We design a Hierarchical Adaptive Alignment model to automatically learn the fine-grained fragment correspondence between two modalities and align these representations at three semantic levels. Atomas's end-to-end training framework supports understanding and generating molecules, enabling a wider range of downstream tasks. Atomas achieves superior performance across 12 tasks on 11 datasets, outperforming 11 baseline models thus highlighting the effectiveness and versatility of our method. Scaling experiments further demonstrate Atomas’s robustness and scalability. Moreover, visualization and qualitative analysis, validated by human experts, confirm the chemical relevance of our approach. Codes are released on ~\url{https://github.com/yikunpku/Atomas}.

The depth of neural networks is a critical factor for their capability, with deeper models often demonstrating superior performance. Motivated by this, significant efforts have been made to enhance layer aggregation - reusing information from previous layers to better extract features at the current layer, to improve the representational power of deep neural networks. However, previous works have primarily addressed this problem from a discrete-state perspective which is not suitable as the number of network layers grows. This paper novelly treats the outputs from layers as states of a continuous process and considers leveraging the state space model (SSM) to design the aggregation of layers in very deep neural networks. Moreover, inspired by its advancements in modeling long sequences, the Selective State Space Models (S6) is employed to design a new module called Selective State Space Model Layer Aggregation (S6LA). This module aims to combine traditional CNN or transformer architectures within a sequential framework, enhancing the representational capabilities of state-of-the-art vision networks. Extensive experiments show that S6LA delivers substantial improvements in both image classification and detection tasks, highlighting the potential of integrating SSMs with contemporary deep learning techniques.

How humans can effectively and efficiently acquire images has always been a perennial question. A classic solution is *text-to-image retrieval* from an existing database; however, the limited database typically lacks creativity. By contrast, recent breakthroughs in *text-to-image generation* have made it possible to produce attractive and counterfactual visual content, but it faces challenges in synthesizing knowledge-intensive images. In this work, we rethink the relationship between text-to-image generation and retrieval, proposing a *unified* framework for both tasks with one single Large Multimodal Model (LMM). Specifically, we first explore the intrinsic discriminative abilities of LMMs and introduce an efficient generative retrieval method for text-to-image retrieval in a training-free manner. Subsequently, we unify generation and retrieval autoregressively and propose an autonomous decision mechanism to choose the best-matched one between generated and retrieved images as the response to the text prompt. To standardize the evaluation of unified text-to-image generation and retrieval, we construct TIGeR-Bench, a benchmark spanning both creative and knowledge-intensive domains. Extensive experiments on TIGeR-Bench and two retrieval benchmarks, *i.e.*, Flickr30K and MS-COCO, demonstrate the superiority of our proposed framework.

Reinforcement learning with human feedback (RLHF) fine-tunes a pretrained large language model (LLM) using user preference data, enabling it to generate content aligned with human preferences. However, due to privacy concerns, users may be reluctant to share sensitive preference data. To address this, we propose utilizing Federated Learning (FL) techniques, allowing large-scale preference collection from diverse real-world users without requiring them to transmit data to a central server. Our federated RLHF methods (i.e., FedBis and FedBiscuit) encode each client’s preferences into binary selectors and aggregate them to capture common preferences. In particular, FedBiscuit overcomes key challenges, such as preference heterogeneity and reward hacking, through innovative solutions like grouping clients with similar preferences to reduce heterogeneity and using multiple binary selectors to enhance LLM output quality. To evaluate the performance of the proposed methods, we establish the first federated RLHF benchmark with a heterogeneous human preference dataset. Experimental results show that by integrating the LLM with aggregated client preferences, FedBis and FedBiscuit significantly enhance the professionalism and readability of the generated content.

Reinforcement Learning (RL) agents have demonstrated their potential across various robotic tasks. However, they still heavily rely on human-engineered reward functions, requiring extensive trial-and-error and access to target behavior information, often unavailable in real-world settings. This paper introduces REDS: REward learning from Demonstration with Segmentations, a novel reward learning framework that leverages action-free videos with minimal supervision. Specifically, REDS employs video demonstrations segmented into subtasks from diverse sources and treats these segments as ground-truth rewards. We train a dense reward function conditioned on video segments and their corresponding subtasks to ensure alignment with ground-truth reward signals by minimizing the Equivalent-Policy Invariant Comparison distance. Additionally, we employ contrastive learning objectives to align video representations with subtasks, ensuring precise subtask inference during online interactions. Our experiments show that REDS significantly outperforms baseline methods on complex robotic manipulation tasks in Meta-World and more challenging real-world tasks, such as furniture assembly in FurnitureBench, with minimal human intervention. Moreover, REDS facilitates generalization to unseen tasks and robot embodiments, highlighting its potential for scalable deployment in diverse environments.

Recent advancements in large language models have significantly improved their context windows, yet challenges in effective long-term memory management remain. We introduce MemTree, an algorithm that leverages a dynamic, tree-structured memory representation to optimize the organization, retrieval, and integration of information, akin to human cognitive schemas. MemTree organizes memory hierarchically, with each node encapsulating aggregated textual content, corresponding semantic embeddings, and varying abstraction levels across the tree's depths. Our algorithm dynamically adapts this memory structure by computing and comparing semantic embeddings of new and existing information to enrich the model’s context-awareness. This approach allows MemTree to handle complex reasoning and extended interactions more effectively than traditional memory augmentation methods, which often rely on flat lookup tables. Evaluations on benchmarks for multi-turn dialogue understanding and document question answering show that MemTree significantly enhances performance in scenarios that demand structured memory management.

Large language models (LLMs) have recently gained much attention in building autonomous agents. However, performance of current LLM-based web agents in long-horizon tasks is far from optimal, often yielding errors such as repeatedly buying a non-refundable flight ticket. By contrast, humans can avoid such an irreversible mistake, as we have an awareness of the potential outcomes (e.g., losing money) of our actions, also known as the "world model". Motivated by this, our study first starts with preliminary analyses, confirming the absence of world models in current LLMs (e.g., GPT-4o, Claude-3.5-Sonnet, etc.). Then, we present a World-model-augmented (WMA) web agent, which simulates the outcomes of its actions for better decision-making. To overcome the challenges in training LLMs as world models predicting next observations, such as repeated elements across observations and long HTML inputs, we propose a transition-focused observation abstraction, where the prediction objectives are free-form natural language descriptions exclusively highlighting important state differences between time steps. Experiments on WebArena and Mind2Web show that our world models improve agents' policy selection without training and demonstrate our agents' cost- and time-efficiency compared to recent tree-search-based agents.

State Space Models (SSMs) have emerged as an appealing alternative to Transformers for large language models, achieving state-of-the-art accuracy with constant memory complexity which allows for holding longer context lengths than attention-based networks. The superior computational efficiency of SSMs in long sequence modeling positions them favorably over Transformers in many scenarios. However, improving the efficiency of SSMs on request-intensive cloud-serving and resource-limited edge applications is still a formidable task. SSM quantization is a possible solution to this problem, making SSMs more suitable for wide deployment, while still maintaining their accuracy. Quantization is a common technique to reduce the model size and to utilize the low bit-width acceleration features on modern computing units, yet existing quantization techniques are poorly suited for SSMs. Most notably, SSMs have highly sensitive feature maps within the selective scan mechanism (i.e., linear recurrence) and massive outliers in the output activations which are not present in the output of token-mixing in the self-attention modules. To address this issue, we propose a static 8-bit per-tensor SSM quantization method which suppresses the maximum values of the input activations to the selective SSM for finer quantization precision and quantizes the output activations in an outlier-free space with Hadamard transform. Our 8-bit weight-activation quantized Mamba 2.8B SSM benefits from hardware acceleration and achieves a 1.72 $\times$ lower generation latency on an Nvidia Orin Nano 8G, with only a 0.9\% drop in average accuracy on zero-shot tasks. When quantizing Jamba, a 52B parameter SSM-style language model, we observe only a $1\%$ drop in accuracy, demonstrating that our SSM quantization method is both effective and scalable for large language models, which require appropriate compression techniques for deployment. The experiments demonstrate the effectiveness and practical applicability of our approach for deploying SSM-based models of all sizes on both cloud and edge platforms.

*Continual learning (CL)* enables deep neural networks to adapt to ever-changing data distributions. In practice, there may be scenarios where annotation is costly, leading to *active continual learning (ACL)*, which performs *active learning (AL)* for the CL scenarios when reducing the labeling cost by selecting the most informative subset is preferable. However, conventional AL strategies are not suitable for ACL, as they focus solely on learning the new knowledge, leading to *catastrophic forgetting* of previously learned tasks. Therefore, ACL requires a new AL strategy that can balance the prevention of catastrophic forgetting and the ability to quickly learn new tasks. In this paper, we propose **AccuACL**, **Accu**mulated informativeness-based **A**ctive **C**ontinual **L**earning, by the novel use of the Fisher information matrix as a criterion for sample selection, derived from a theoretical analysis of the Fisher-optimality preservation properties within the framework of ACL, while also addressing the scalability issue of Fisher information-based AL. Extensive experiments demonstrate that AccuACL significantly outperforms AL baselines across various CL algorithms, increasing the average accuracy and forgetting by 23.8% and 17.0%, respectively, on average.

This paper addresses the task of generating two-character online interactions. Previously, two main settings existed for two-character interaction generation: (1) generating one's motions based on the counterpart's complete motion sequence, and (2) jointly generating two-character motions based on specific conditions. We argue that these settings fail to model the process of real-life two-character interactions, where humans will react to their counterparts in real time and act as independent individuals. In contrast, we propose an online reaction policy, called Ready-to-React, to generate the next character pose based on past observed motions. Each character has its own reaction policy as its ``brain'', enabling them to interact like real humans in a streaming manner. Our policy is implemented by incorporating a diffusion head into an auto-regressive model, which can dynamically respond to the counterpart's motions while effectively mitigating the error accumulation throughout the generation process. We conduct comprehensive experiments using the challenging boxing task. Experimental results demonstrate that our method outperforms existing baselines and can generate extended motion sequences. Additionally, we show that our approach can be controlled by sparse signals, making it well-suited for VR and other online interactive environments. Code and data will be made publicly available.

Powder X-ray diffraction (XRD) patterns are highly effective for crystal identification and play a pivotal role in materials discovery. While machine learning (ML) has advanced the analysis of powder XRD patterns, progress has been constrained by the limited availability of training data and established benchmarks. To address this, we introduce SimXRD, the largest open-source simulated XRD pattern dataset to date, aimed at accelerating the development of crystallographic informatics. We developed a novel XRD simulation method that incorporates comprehensive physical interactions, resulting in a high-fidelity database. SimXRD comprises 4,065,346 simulated powder XRD patterns, representing 119,569 unique crystal structures under 33 simulated conditions that reflect real-world variations. We benchmark 21 sequence models in both in-library and out-of-library scenarios and analyze the impact of class imbalance in long-tailed crystal label distributions. Remarkably, we find that: (1) current neural networks struggle with classifying low-frequency crystals, particularly in out-of-library situations; (2) models trained on SimXRD can generalize to real experimental data.

In ``Large Associative Memory Problem in Neurobiology and Machine Learning,'' Dmitry Krotov and John Hopfield introduced a general technique for the systematic construction of neural ordinary differential equations with non-increasing energy or Lyapunov function. We study this energy function and identify that it is vulnerable to the problem of dead neurons. Each point in the state space where the neuron dies is contained in a non-compact region with constant energy. In these flat regions, energy function alone does not completely determine all degrees of freedom and, as a consequence, can not be used to analyze stability or find steady states or basins of attraction. We perform a direct analysis of the dynamical system and show how to resolve problems caused by flat directions corresponding to dead neurons: (i) all information about the state vector at a fixed point can be extracted from the energy and Hessian matrix (of Lagrange function), (ii) it is enough to analyze stability in the range of Hessian matrix, (iii) if steady state touching flat region is stable the whole flat region is the basin of attraction. The analysis of the Hessian matrix can be complicated for realistic architectures, so we show that for a slightly altered dynamical system (with the same structure of steady states), one can derive a diverse family of Lyapunov functions that do not have flat regions corresponding to dead neurons. In addition, these energy functions allow one to use Lagrange functions with Hessian matrices that are not necessarily positive definite and even consider architectures with non-symmetric feedforward and feedback connections.

Prompts to large language models (LLMs) have evolved beyond simple user questions. For LLMs to solve complex problems, today’s practices are to include domain-specific instructions, illustration of tool usages, and/or long context such as textbook chapters in prompts. As such, many parts of prompts are repetitive across requests. Recent works propose to cache and reuse KV state of prompts. However, they are all confined to a single- GPU optimization, while production LLM serving systems are distributed by nature. This paper proposes Preble, the first distributed LLM serving platform that targets and op- timizes for prompt sharing. We designed a distributed scheduling system that co-optimizes KV state reuse and computation load-balancing with a new scheduling algorithm and a hierarchical scheduling mechanism. Our evaluation of Preble with real workloads and re- quest arrival patterns on two open-source LLMs shows that Preble outperforms the SOTA serving systems by 1.5× to 14.5× on average latency and 2× to 10× on p99 latency.

Pretrained masked language models (MLMs) have demonstrated an impressive capability to comprehend and encode conceptual knowledge, revealing a lattice structure among concepts. This raises a critical question: how does this conceptualization emerge from MLM pretraining? In this paper, we explore this problem from the perspective of Formal Concept Analysis (FCA), a mathematical framework that derives concept lattices from the observations of object-attribute relationships. We show that the MLM's objective implicitly learns a formal context that describes objects, attributes, and their dependencies, which enables the reconstruction of a concept lattice through FCA. We propose a novel framework for concept lattice construction from pretrained MLMs and investigate the origin of the inductive biases of MLMs in lattice structure learning. Our framework differs from previous work because it does not rely on human-defined concepts and allows for discovering "latent" concepts that extend beyond human definitions. We create three datasets for evaluation, and the empirical results verify our hypothesis.

Current vision systems typically assign fixed-length representations to images, regardless of the information content. This contrasts with human intelligence —and even large language models—which allocate varying representational capacities based on entropy, context and familiarity. Inspired by this, we propose an approach to learn variable-length token representations for 2D images. Our encoder-decoder architecture recursively processes 2D image tokens, distilling them into 1D latent tokens over multiple iterations of recurrent rollouts. Each iteration refines the 2D tokens, updates the existing 1D latent tokens, and adaptively increases representational capacity by adding new tokens. This enables compression of images into a variable number of tokens, ranging from 32 to 256. We validate our tokenizer using reconstruction loss and FID metrics, demonstrating that token count aligns with image entropy, familiarity and downstream task requirements. Recurrent token processing with increasing representational capacity in each iteration shows signs of token specialization, revealing potential for object / part discovery.

This study introduces HQ-Edit, a high-quality instruction-based image editing dataset with around 200,000 edits. Unlike prior approaches relying on attribute guidance or human feedback on building datasets, we devise a scalable data collection pipeline leveraging advanced foundation models, namely GPT-4V and DALL-E 3. To ensure its high quality, diverse examples are first collected online, expanded, and then used to create high-quality diptychs featuring input and output images with detailed text prompts, followed by precise alignment ensured through post-processing. In addition, we propose two evaluation metrics, Alignment and Coherence, to quantitatively assess the quality of image edit pairs using GPT-4V. HQ-Edits high-resolution images, rich in detail and accompanied by comprehensive editing prompts, substantially enhance the capabilities of existing image editing models. For example, an HQ-Edit finetuned InstructPix2Pix can attain state-of-the-art image editing performance, even surpassing those models fine-tuned with human-annotated data.

Diffusion models have recently emerged as a new powerful machinery for generative artificial intelligence on graphs, with applications ranging from drug design to knowledge discovery. However, despite their high potential, most, if not all, existing graph diffusion models are limited in their ability to holistically describe the intrinsic higher-order topological graph properties, which obstructs model generalizability and adoption for downstream tasks. We address this fundamental challenge and extract the latent salient topological graph descriptors at different resolutions by leveraging zigzag persistence. We develop a new computationally efficient topological summary, zigzag spaghetti (ZS), which delivers the most inherent topological properties simultaneously over a sequence of graphs at multiple resolutions. We derive theoretical stability guarantees of ZS and present the first attempt to integrate dynamic topological information into graph diffusion models. Our extensive experiments on graph classification and prediction tasks suggest that ZS has a high promise not only to enhance performance of graph diffusion models, with gains up 10\%, but also to substantially booster model robustness.

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Off-policy learning (OPL) in contextual bandits aims to learn a decision-making policy that maximizes the target rewards by using only historical interaction data collected under previously developed policies. Unfortunately, when rewards are only partially observed, the effectiveness of OPL degrades severely. Well-known examples of such partial rewards include explicit ratings in content recommendations, conversion signals on e-commerce platforms that are partial due to delay, and the issue of censoring in medical problems. One possible solution to deal with such partial rewards is to use secondary rewards, such as dwelling time, clicks, and medical indicators, which are more densely observed. However, relying solely on such secondary rewards can also lead to poor policy learning since they may not align with the target reward. Thus, this work studies a new and general problem of OPL where the goal is to learn a policy that maximizes the expected target reward by leveraging densely observed secondary rewards as supplemental data. We then propose a new method called Hybrid Policy Optimization for Partially-Observed Reward (HyPeR), which effectively uses the secondary rewards in addition to the partially observed target reward to achieve effective OPL despite the challenging scenario. We also discuss a case where we aim to optimize not only the expected target reward but also the expected secondary rewards to some extent; counter-intuitively, we will show that leveraging the two objectives is in fact advantageous also for the optimization of only the target reward. Along with statistical analysis of our proposed methods, empirical evaluations on both synthetic and real-world data show that HyPeR outperforms existing methods in various scenarios.