arXiv subjects

Jure Leskovec

Publications and source records attributed to Jure Leskovec.

At least 37 records · Page 2Linked to original sources

arXiv2026

Found in Conversation: LLMs Teach Themselves to Close the Multi-Turn Gap

Large Language Model (LLM) interactions are typically underspecified, with users clarifying all necessary details across multiple conversational turns. Yet recent work shows that LLMs perform far worse in this multi-turn setting than in a single turn with same information being available at once, a phenomenon termed "Lost-in-Conversation." However, bridging this gap effectively remains an open problem. Here we introduce Found in Conversation (FiC), a training framework where a model teaches itself to find and recover its single-turn competence given underspecified multi-turn prompts. We develop View-Asymmetric Self-Distillation, which distills across two views of the same task information--single-turn view for the teacher, multi-turn view for the student--transferring strong single-turn behavior into weak multi-turn behavior. This requires no stronger external teacher, which is unavailable as even frontier LLMs exhibit this gap. Across model families (Llama, Qwen, Phi, and OLMo) and sizes (3B-14B), FiC recovers at least 92% of single-turn performance and reaches 100% on two Llama backbones, yielding more efficient and helpful multi-turn conversations with single-turn capabilities intact.

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arXiv2026

Learning over Positive and Negative Edges with Contrastive Message Passing

Conventional approaches to learning on graphs involve message passing along existing (i.e., positive) edges to update node features. However, these approaches often disregard the potentially valuable information contained in the absence (i.e., negative) of edges. Here, we theoretically analyze the value of negative edges in graph representations and prove that in settings of low label rates, high homophily, and high edge density, access to negative edges provides significant information gain over using only positive edges. Motivated by this insight, we introduce Contrastive Message Passing (CMP), a general message passing architecture that enable graph neural network layers to reason over positive and negative edges. By imposing soft positive semidefinite constraints on the learnable weights, our approach differentially applies similarity-preserving transformations to positively connected nodes and dissimilarity-inducing transformations to negatively connected nodes. Over simulated and real datasets in varying data regimes, CMP consistently outperforms baselines in low-label settings when negative edges are informative.

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arXiv2026

RelBench v2: A Large-Scale Benchmark and Repository for Relational Data

Relational deep learning (RDL) has emerged as a powerful paradigm for learning directly on relational databases by modeling entities and their relationships across multiple interconnected tables. As this paradigm evolves toward larger models and relational foundation models, scalable and realistic benchmarks are essential for enabling systematic evaluation and progress. In this paper, we introduce RelBench v2, a major expansion of the RelBench benchmark for RDL. RelBench v2 adds four large-scale relational datasets spanning scholarly publications, enterprise resource planning, consumer platforms, and clinical records, increasing the benchmark to 11 datasets comprising over 22 million rows across 29 tables. We further introduce autocomplete tasks, a new class of predictive objectives that require models to infer missing attribute values directly within relational tables while respecting temporal constraints, expanding beyond traditional forecasting tasks constructed via SQL queries. In addition, RelBench v2 expands beyond its native datasets by integrating external benchmarks and evaluation frameworks: we translate event streams from the Temporal Graph Benchmark into relational schemas for unified relational-temporal evaluation, interface with ReDeLEx to provide uniform access to 70+ real-world databases suitable for pretraining, and incorporate 4DBInfer datasets and tasks to broaden multi-table prediction coverage. Experimental results demonstrate that RDL models consistently outperform single-table baselines across autocomplete, forecasting, and recommendation tasks, highlighting the importance of modeling relational structure explicitly.

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arXiv2026

KumoRFM-2: Scaling Foundation Models for Relational Learning

We introduce KumoRFM-2, the next iteration of a pre-trained foundation model for relational data. KumoRFM-2 supports in-context learning as well as fine-tuning and is applicable to a wide range of predictive tasks. In contrast to tabular foundation models, KumoRFM-2 natively operates on relational data, processing one or more connected tables simultaneously without manual table flattening or target variable generation, all while preserving temporal consistency. KumoRFM-2 leverages a large corpus of synthetic and real-world data to pre-train across four axes: the row and column dimensions at the individual table level, and the foreign key and cross-sample dimensions at the database level. In contrast to its predecessor, KumoRFM-2 injects task information as early as possible, enabling sharper selection of task-relevant columns and improved robustness to noisy data. Through extensive experiments on 41 challenging benchmarks and analysis around expressivity and sensitivity, we demonstrate that KumoRFM-2 outperforms supervised and foundational approaches by up to 8%, while maintaining strong performance under extreme settings of cold start and noisy data. To our knowledge, this is the first time a few-shot foundation model has been shown to surpass supervised approaches on common benchmark tasks, with performance further improving upon fine-tuning. Finally, while KumoRFM-1 was limited to small-scale in-memory datasets, KumoRFM-2 scales to billion-scale relational datasets.

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arXiv2026

Relational Transformer: Toward Zero-Shot Foundation Models for Relational Data

Pretrained transformers readily adapt to new sequence modeling tasks via zero-shot prompting, but relational domains still lack architectures that transfer across datasets and tasks. The core challenge is the diversity of relational data, with varying heterogeneous schemas, graph structures and functional dependencies. In this paper, we present the Relational Transformer (RT) architecture, which can be pretrained on diverse relational databases and directly applied to unseen datasets and tasks without task- or dataset-specific fine-tuning, or retrieval of in-context examples. RT (i) incorporates task specification via task table prompting, (ii) tokenizes cells with table/column metadata, (iii) is pretrained via masked token prediction, and (iv) utilizes a novel Relational Attention mechanism over columns, rows, and primary-foreign key links. Pretrained on RelBench datasets spanning tasks such as churn and sales forecasting, RT attains strong zero-shot performance, averaging 93% of fully supervised AUROC on binary classification tasks with a single forward pass of a 22M parameter model, as opposed to 84% for a 27B LLM. Fine-tuning yields state-of-the-art results with high sample efficiency. Our experimental analyses show that RT's zero-shot transfer leverages task context, relational attention patterns and schema semantics. Overall, RT provides a practical path toward foundation models for relational data. Code, models, data: https://github.com/snap-stanford/relational-transformer.

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arXiv2026

Optimas: Optimizing Compound AI Systems with Globally Aligned Local Rewards

Compound AI systems integrating multiple components, such as Large Language Models, specialized tools, and traditional machine learning models, are increasingly deployed to solve complex real-world tasks. However, optimizing compound systems remains challenging due to their non-differentiable structures and diverse configuration types across components, including prompts, hyperparameters, and model parameters. To address this challenge, we propose Optimas, a unified framework for effective optimization of compound systems. The core idea of Optimas is to maintain one Local Reward Function (LRF) per component, each satisfying a local-global alignment property, i.e., each component's local reward correlates with the global system performance. In each iteration, Optimas efficiently adapts the LRFs to maintain this property while simultaneously maximizing each component's local reward. This approach enables independent updates of heterogeneous configurations using the designated optimization method, while ensuring that local improvements consistently lead to performance gains. We present extensive evaluations across five real-world compound systems to demonstrate that Optimas outperforms strong baselines by an average improvement of 11.92%, offering a general and effective approach for improving compound systems. Our website is at https://optimas.stanford.edu.

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arXiv2026

HumanLM: Simulating Users with State Alignment Beats Response Imitation

Large Language Models (LLMs) are increasingly used to simulate how specific users respond to a given context, enabling more user-centric applications that rely on user feedback. However, existing user simulators mostly imitate surface-level patterns and language styles, which fail to reflect the underlying states of real users (e.g., beliefs and emotions). To address these limitations, we propose a novel training framework, HumanLM, which builds user simulators that accurately reflect real users. Our key insight is that, in addition to generating responses, the model should generate natural-language latent states that align with ground-truth responses through reinforcement learning. These latent states correspond to a set of psychologically grounded state dimensions that drive how real users respond. HumanLM further synthesizes these aligned latent states into responses that accurately represent real users. For extensive evaluation, we develop Humanual, a comprehensive benchmark for simulating real users based on public data. Humanual consists of six large-scale datasets with 26k users and 216k responses in total, spanning diverse tasks such as generating user responses to daily life issues, political blogs, and chat sessions with LLM assistants. Across datasets, HumanLM significantly outperforms alternative approaches, achieving an average relative improvement of 16.3% in alignment scores from an LLM judge. In a real-time simulation study with 111 participants, HumanLM achieves the highest similarity to real user responses and competitive human-likeness scores.

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arXiv2026

Relational Graph Transformer

Relational Deep Learning (RDL) is a promising approach for building state-of-the-art predictive models on multi-table relational data by representing it as a heterogeneous temporal graph. However, commonly used Graph Neural Network models suffer from fundamental limitations in capturing complex structural patterns and long-range dependencies that are inherent in relational data. While Graph Transformers have emerged as powerful alternatives to GNNs on general graphs, applying them to relational entity graphs presents unique challenges: (i) Traditional positional encodings fail to generalize to massive, heterogeneous graphs; (ii) existing architectures cannot model the temporal dynamics and schema constraints of relational data; (iii) existing tokenization schemes lose critical structural information. Here we introduce the Relational Graph Transformer (RelGT), the first graph transformer architecture designed specifically for relational tables. RelGT employs a novel multi-element tokenization strategy that decomposes each node into five components (features, type, hop distance, time, and local structure), enabling efficient encoding of heterogeneity, temporality, and topology without expensive precomputation. Our architecture combines local attention over sampled subgraphs with global attention to learnable centroids, incorporating both local and database-wide representations. Across 21 tasks from the RelBench benchmark, RelGT consistently matches or outperforms GNN baselines by up to 18%, establishing Graph Transformers as a powerful architecture for Relational Deep Learning.

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arXiv2026

Improving Diffusion Language Model Decoding through Joint Search in Generation Order and Token Space

Diffusion Language Models (DLMs) offer order-agnostic generation that can explore many possible decoding trajectories. However, current decoding methods commit to a single trajectory, limiting exploration in trajectory space. We introduce Order-Token Search to explore this space through jointly searching over generation order and token values. Its core is a likelihood estimator that scores denoising actions, enabling stable pruning and efficient exploration of diverse trajectories. Across mathematical reasoning and coding benchmarks, Order-Token Search consistently outperforms baselines on GSM8K, MATH500, Countdown, and HumanEval (3.1%, 3.8%, 7.9%, and 6.8% absolute over backbone), matching or surpassing diffu-GRPO post-trained d1-LLaDA. Our work establishes joint search as a key component for advancing decoding in DLMs.

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arXiv2026

Surface-based Molecular Design with Multi-modal Flow Matching

Therapeutic peptides show promise in targeting previously undruggable binding sites, with recent advancements in deep generative models enabling full-atom peptide co-design for specific protein receptors. However, the critical role of molecular surfaces in protein-protein interactions (PPIs) has been underexplored. To bridge this gap, we propose an omni-design peptides generation paradigm, called SurfFlow, a novel surface-based generative algorithm that enables comprehensive co-design of sequence, structure, and surface for peptides. SurfFlow employs a multi-modality conditional flow matching (CFM) architecture to learn distributions of surface geometries and biochemical properties, enhancing peptide binding accuracy. Evaluated on the comprehensive PepMerge benchmark, SurfFlow consistently outperforms full-atom baselines across all metrics. These results highlight the advantages of considering molecular surfaces in de novo peptide discovery and demonstrate the potential of integrating multiple protein modalities for more effective therapeutic peptide discovery.

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arXiv2025

End-to-End Test-Time Training for Long Context

We formulate long-context language modeling as a problem in continual learning rather than architecture design. Under this formulation, we only use a standard architecture -- a Transformer with sliding-window attention. However, our model continues learning at test time via next-token prediction on the given context, compressing the context it reads into its weights. In addition, we improve the model's initialization for learning at test time via meta-learning at training time. Overall, our method, a form of Test-Time Training (TTT), is End-to-End (E2E) both at test time (via next-token prediction) and training time (via meta-learning), in contrast to previous forms. We conduct extensive experiments with a focus on scaling properties. In particular, for 3B models trained with 164B tokens, our method (TTT-E2E) scales with context length in the same way as Transformer with full attention, while others, such as Mamba 2 and Gated DeltaNet, do not. However, similar to RNNs, TTT-E2E has constant inference latency regardless of context length, making it 2.7 times faster than full attention for 128K context. Our code is publicly available.

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arXiv2025

TGM: a Modular and Efficient Library for Machine Learning on Temporal Graphs

Well-designed open-source software drives progress in Machine Learning (ML) research. While static graph ML enjoys mature frameworks like PyTorch Geometric and DGL, ML for temporal graphs (TG), networks that evolve over time, lacks comparable infrastructure. Existing TG libraries are often tailored to specific architectures, hindering support for diverse models in this rapidly evolving field. Additionally, the divide between continuous- and discrete-time dynamic graph methods (CTDG and DTDG) limits direct comparisons and idea transfer. To address these gaps, we introduce Temporal Graph Modelling (TGM), a research-oriented library for ML on temporal graphs, the first to unify CTDG and DTDG approaches. TGM offers first-class support for dynamic node features, time-granularity conversions, and native handling of link-, node-, and graph-level tasks. Empirically, TGM achieves an average 7.8x speedup across multiple models, datasets, and tasks compared to the widely used DyGLib, and an average 175x speedup on graph discretization relative to available implementations. Beyond efficiency, we show in our experiments how TGM unlocks entirely new research possibilities by enabling dynamic graph property prediction and time-driven training paradigms, opening the door to questions previously impractical to study. TGM is available at https://github.com/tgm-team/tgm

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arXiv2025

A deep reinforcement learning platform for antibiotic discovery

Antimicrobial resistance (AMR) is projected to cause up to 10 million deaths annually by 2050, underscoring the urgent need for new antibiotics. Here we present ApexAmphion, a deep-learning framework for de novo design of antibiotics that couples a 6.4-billion-parameter protein language model with reinforcement learning. The model is first fine-tuned on curated peptide data to capture antimicrobial sequence regularities, then optimised with proximal policy optimization against a composite reward that combines predictions from a learned minimum inhibitory concentration (MIC) classifier with differentiable physicochemical objectives. In vitro evaluation of 100 designed peptides showed low MIC values (nanomolar range in some cases) for all candidates (100% hit rate). Moreover, 99 our of 100 compounds exhibited broad-spectrum antimicrobial activity against at least two clinically relevant bacteria. The lead molecules killed bacteria primarily by potently targeting the cytoplasmic membrane. By unifying generation, scoring and multi-objective optimization with deep reinforcement learning in a single pipeline, our approach rapidly produces diverse, potent candidates, offering a scalable route to peptide antibiotics and a platform for iterative steering toward potency and developability within hours.

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arXiv2025

Uncalibrated Reasoning: GRPO Induces Overconfidence for Stochastic Outcomes

Reinforcement learning (RL) has proven remarkably effective at improving the accuracy of language models in verifiable and deterministic domains like mathematics. Here, we examine if current RL methods are also effective at optimizing language models in verifiable domains with stochastic outcomes, like scientific experiments. Through applications to synthetic data and real-world biological experiments, we demonstrate that Group Relative Policy Optimization (GRPO) induces overconfident probability predictions for binary stochastic outcomes, while Proximal Policy Optimization (PPO) and REINFORCE Leave-One-Out (RLOO) yield well-calibrated models. We show that removing group standard normalization in GRPO fixes its miscalibration and provide a theoretical explanation for why normalization causes overconfidence. Our results provide new evidence against the use of standard normalization in GRPO and help pave the way for applications of RL for reasoning language models beyond deterministic domains.

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arXiv2025

CollabLLM: From Passive Responders to Active Collaborators

Large Language Models are typically trained with next-turn rewards, limiting their ability to optimize for long-term interaction. As a result, they often respond passively to ambiguous or open-ended user requests, failing to help users reach their ultimate intents and leading to inefficient conversations. To address these limitations, we introduce CollabLLM, a novel and general training framework that enhances multiturn human-LLM collaboration. Its key innovation is a collaborative simulation that estimates the long-term contribution of responses using Multiturn-aware Rewards. By reinforcement fine-tuning these rewards, CollabLLM goes beyond responding to user requests, and actively uncovers user intent and offers insightful suggestions-a key step towards more human-centered AI. We also devise a multiturn interaction benchmark with three challenging tasks such as document creation. CollabLLM significantly outperforms our baselines with averages of 18.5% higher task performance and 46.3% improved interactivity by LLM judges. Finally, we conduct a large user study with 201 judges, where CollabLLM increases user satisfaction by 17.6% and reduces user spent time by 10.4%.

cs.AI↗

arXiv2025

PyG 2.0: Scalable Learning on Real World Graphs

PyG (PyTorch Geometric) has evolved significantly since its initial release, establishing itself as a leading framework for Graph Neural Networks. In this paper, we present Pyg 2.0 (and its subsequent minor versions), a comprehensive update that introduces substantial improvements in scalability and real-world application capabilities. We detail the framework's enhanced architecture, including support for heterogeneous and temporal graphs, scalable feature/graph stores, and various optimizations, enabling researchers and practitioners to tackle large-scale graph learning problems efficiently. Over the recent years, PyG has been supporting graph learning in a large variety of application areas, which we will summarize, while providing a deep dive into the important areas of relational deep learning and large language modeling.

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arXiv2025

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

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arXiv2025

Relational Deep Learning: Challenges, Foundations and Next-Generation Architectures

Graph machine learning has led to a significant increase in the capabilities of models that learn on arbitrary graph-structured data and has been applied to molecules, social networks, recommendation systems, and transportation, among other domains. Data in multi-tabular relational databases can also be constructed as 'relational entity graphs' for Relational Deep Learning (RDL) - a new blueprint that enables end-to-end representation learning without traditional feature engineering. Compared to arbitrary graph-structured data, relational entity graphs have key properties: (i) their structure is defined by primary-foreign key relationships between entities in different tables, (ii) the structural connectivity is a function of the relational schema defining a database, and (iii) the graph connectivity is temporal and heterogeneous in nature. In this paper, we provide a comprehensive review of RDL by first introducing the representation of relational databases as relational entity graphs, and then reviewing public benchmark datasets that have been used to develop and evaluate recent GNN-based RDL models. We discuss key challenges including large-scale multi-table integration and the complexities of modeling temporal dynamics and heterogeneous data, while also surveying foundational neural network methods and recent architectural advances specialized for relational entity graphs. Finally, we explore opportunities to unify these distinct modeling challenges, highlighting how RDL converges multiple sub-fields in graph machine learning towards the design of foundation models that can transform the processing of relational data.

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