arXiv subjects

Yaochen Xie

Publications and source records attributed to Yaochen Xie.

At least 19 recordsLinked to original sources

arXiv2026

PACEShop: Evaluating Personalized, Actionable, Compositional, and Evidence-grounded Shopping Assistants

Shopping assistants are shifting from ranked product lists toward structured decision support, where systems must synthesize shopper context, product evidence, and next-step guidance into a coherent recommendation experience. This changes the unit of evaluation: a fluent response can still fail by ignoring shopper context, contradicting itself across components, or leaving defects too vague to localize. Existing personalization, grounding, and LLM-as-a-judge benchmarks cover pieces of this problem, but they do not define a joint evaluation target for structured shopping-assistant responses. We formulate this missing evaluation target as PACE: Personalized, Actionable, Compositional, and Evidence-grounded evaluation. We instantiate PACE with two artifacts: PACEShop, a benchmark dataset that makes the target measurable through 22,625 controlled records with structured personas, auditable evidence pools, GOOD/BAD labels, and gold defect family and location annotations; and PACEJudge, a training-free judging protocol that makes the target reportable through a structured output contract. Our experiments show that generic judges can recognize broad quality but fail to recover the diagnostic fields required for PACE; PACEShop makes these failures verifiable, and PACEJudge improves persona-source, cross-component, grounding, and family/location closure without retraining, showing that realistic shopping-assistant evaluation requires a task-matched output contract rather than only a stronger backbone or scalar prompt.

cs.CL↗

arXiv2026

DARE: Difficulty-Adaptive Reinforcement Learning with Co-Evolved Difficulty Estimation

Reinforcement learning improves the reasoning ability of large language models but remains costly and sample-inefficient, as many rollouts provide weak learning signals. Difficulty-aware data selection methods attempt to address this by prioritizing moderately difficult prompts, yet our analysis reveals three limitations: difficulty estimates become inaccurate under policy drift, data selection alone yields limited final-performance gains, and inference efficiency remains largely unchanged. These findings suggest that efficient and effective RL requires more than filtering by difficulty: the policy should learn to solve hard tasks while producing concise responses for easy ones. To this end, we propose **Dare**, a unified framework that co-evolves difficulty estimation with the policy via self-normalized importance sampling, maintains diverse difficulty coverage through a symmetric Beta sampling distribution, and applies tailored training strategies across difficulty tiers with adaptive compute allocation. Extensive experiments across multiple models and domains demonstrate that **Dare** consistently outperforms existing methods in training efficiency, final effectiveness, and inference efficiency, producing more concise responses on easy tasks while improving correctness on hard ones. Code is available at https://github.com/EtaYang10th/DARE.

cs.LG↗

arXiv2026

The World Won't Stay Still: Programmable Evolution for Agent Benchmarks

LLM-powered tool-calling agents fulfill user requests by interacting with environments, querying data, and invoking tools in a multi-turn process. Yet, most existing benchmarks evaluate these systems under static environment interfaces, with fixed schemas and toolsets, making it difficult to assess how agents behave as environments evolves -- when capabilities are added, reorganized, or deprecated across successive environment versions. In this paper, we study structured environment evolution as a benchmark-construction problem for tool-calling agents. We propose ProEvolve, a graph-based framework that makes environment evolution programmable. At its core, a typed relational graph provides a unified, explicit representation of the environment - data, tools, and schema. Under this formalism, adding, removing, or modifying capabilities are expressed as graph transformations that coherently propagate updates across tools, schemas, and data access. Building on this, ProEvolve supports (1) automatic generation of evolved executable environments through explicit graph transformations, and (2) graph-grounded construction of task sandboxes via subgraph sampling and instantiation. We validate ProEvolve in two tool-calling domains, e-commerce and airline booking, in terms of quality, implementation validity, and failure modes. Finally, we use the generated benchmark as a downstream diagnostic to study how representative agents behave under structured environment evolution.

cs.AI↗

arXiv2025

AgentA/B: Automated and Scalable Web A/BTesting with Interactive LLM Agents

A/B testing experiment is a widely adopted method for evaluating UI/UX design decisions in modern web applications. Yet, traditional A/B testing remains constrained by its dependence on the large-scale and live traffic of human participants, and the long time of waiting for the testing result. Through formative interviews with six experienced industry practitioners, we identified critical bottlenecks in current A/B testing workflows. In response, we present AgentA/B, a novel system that leverages Large Language Model-based autonomous agents (LLM Agents) to automatically simulate user interaction behaviors with real webpages. AgentA/B enables scalable deployment of LLM agents with diverse personas, each capable of navigating the dynamic webpage and interactively executing multi-step interactions like search, clicking, filtering, and purchasing. In a demonstrative controlled experiment, we employ AgentA/B to simulate a between-subject A/B testing with 1,000 LLM agents Amazon.com, and compare agent behaviors with real human shopping behaviors at a scale. Our findings suggest AgentA/B can emulate human-like behavior patterns.

cs.HC↗

arXiv2025

Can LLM Agents Simulate Multi-Turn Human Behavior? Evidence from Real Online Customer Behavior Data

Recent research shows that LLM Agents can generate ``believable'' human behaviors via prompt-only methods, and such agents have been increasingly adopted in downstream applications. However, existing evaluation of these agents only focuses on qualitative believability (whether human raters think they are accurate), leaving open questions of whether LLM agents can accurately generate step-by-step actions mimicking a particular human's behavior in a multi-turn interaction task. In this work, we take shopping as a case study and present the first large-scale quantitative evaluation of state-of-the-art LLMs' ability to accurately simulate human behavior. Using real-world data from 31,865 online shopping sessions containing 230,965 user actions, our evaluation reveals that prompt-based LLMs (DeepSeek-R1, Llama, Claude) achieve only 11.86% accuracy in generating human actions, highlighting a substantial gap in actual behavioral accuracy. Through experiments, we also showcase that strategies as simple as fine-tuning LLMs on real human click-through data augmented with synthesized reasoning traces can greatly enhance models' performance. The fine-tuned Qwen2.5-7B achieves 17.26% action generation accuracy and 33.86% F1 score on final purchase prediction, representing substantial improvements of 5.4% and 13.85% over prompt-only baselines. This work establishes the first rigorous benchmark for human behavior simulation and provides actionable insights for developing more accurate LLM agents for future downstream applications.

cs.CL↗

arXiv2025

Reasoning with Graphs: Structuring Implicit Knowledge to Enhance LLMs Reasoning

Large language models (LLMs) have demonstrated remarkable success across a wide range of tasks; however, they still encounter challenges in reasoning tasks that require understanding and inferring relationships between distinct pieces of information within text sequences. This challenge is particularly pronounced in tasks involving multi-step processes, such as logical reasoning and multi-hop question answering, where understanding implicit relationships between entities and leveraging multi-hop connections in the given context are crucial. Graphs, as fundamental data structures, explicitly represent pairwise relationships between entities, thereby offering the potential to enhance LLMs' reasoning capabilities. External graphs have proven effective in supporting LLMs across multiple tasks. However, in many reasoning tasks, no pre-existing graph structure is provided. Can we structure implicit knowledge derived from context into graphs to assist LLMs in reasoning? In this paper, we propose Reasoning with Graphs (RwG) by first constructing explicit graphs from the context and then leveraging these graphs to enhance LLM reasoning performance on reasoning tasks. Extensive experiments demonstrate the effectiveness of the proposed method in improving both logical reasoning and multi-hop question answering tasks.

cs.CL↗

arXiv2024

SimRAG: Self-Improving Retrieval-Augmented Generation for Adapting Large Language Models to Specialized Domains

Retrieval-augmented generation (RAG) enhances the question-answering (QA) abilities of large language models (LLMs) by integrating external knowledge. However, adapting general-purpose RAG systems to specialized fields such as science and medicine poses unique challenges due to distribution shifts and limited access to domain-specific data. To tackle this, we propose SimRAG, a self-training approach that equips the LLM with joint capabilities of question answering and question generation for domain adaptation. Our method first fine-tunes the LLM on instruction-following, question-answering, and search-related data. Then, it prompts the same LLM to generate diverse domain-relevant questions from unlabeled corpora, with an additional filtering strategy to retain high-quality synthetic examples. By leveraging these self-generated synthetic examples, the LLM can improve their performance on domain-specific RAG tasks. Experiments on 11 datasets, spanning two backbone sizes and three domains, demonstrate that SimRAG outperforms baselines by 1.2\%--8.6\%.

cs.CL↗

arXiv2024

Exploring Query Understanding for Amazon Product Search

Online shopping platforms, such as Amazon, offer services to billions of people worldwide. Unlike web search or other search engines, product search engines have their unique characteristics, primarily featuring short queries which are mostly a combination of product attributes and structured product search space. The uniqueness of product search underscores the crucial importance of the query understanding component. However, there are limited studies focusing on exploring this impact within real-world product search engines. In this work, we aim to bridge this gap by conducting a comprehensive study and sharing our year-long journey investigating how the query understanding service impacts Amazon Product Search. Firstly, we explore how query understanding-based ranking features influence the ranking process. Next, we delve into how the query understanding system contributes to understanding the performance of a ranking model. Building on the insights gained from our study on the evaluation of the query understanding-based ranking model, we propose a query understanding-based multi-task learning framework for ranking. We present our studies and investigations using the real-world system on Amazon Search.

cs.IR↗

arXiv2024

SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).

cs.LG↗

arXiv2023

Genetic InfoMax: Exploring Mutual Information Maximization in High-Dimensional Imaging Genetics Studies

Genome-wide association studies (GWAS) are used to identify relationships between genetic variations and specific traits. When applied to high-dimensional medical imaging data, a key step is to extract lower-dimensional, yet informative representations of the data as traits. Representation learning for imaging genetics is largely under-explored due to the unique challenges posed by GWAS in comparison to typical visual representation learning. In this study, we tackle this problem from the mutual information (MI) perspective by identifying key limitations of existing methods. We introduce a trans-modal learning framework Genetic InfoMax (GIM), including a regularized MI estimator and a novel genetics-informed transformer to address the specific challenges of GWAS. We evaluate GIM on human brain 3D MRI data and establish standardized evaluation protocols to compare it to existing approaches. Our results demonstrate the effectiveness of GIM and a significantly improved performance on GWAS.

q-bio.QM↗

arXiv2023

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.

cs.LG↗

arXiv2023

3D Molecular Geometry Analysis with 2D Graphs

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to computing ground-state 3D molecular geometries from 2D graphs is lacking. Here, we propose a novel deep learning framework to predict 3D geometries from molecular graphs. To this end, we develop an equilibrium message passing neural network (EMPNN) to better capture ground-state geometries from molecular graphs. To provide a testbed for 3D molecular geometry analysis, we develop a benchmark that includes a large-scale molecular geometry dataset, data splits, and evaluation protocols. Experimental results show that EMPNN can efficiently predict more accurate ground-state 3D geometries than RDKit and other deep learning methods. Results also show that the proposed framework outperforms self-supervised learning methods on property prediction tasks.

physics.chem-ph↗

arXiv2022

Task-Agnostic Graph Explanations

Graph Neural Networks (GNNs) have emerged as powerful tools to encode graph-structured data. Due to their broad applications, there is an increasing need to develop tools to explain how GNNs make decisions given graph-structured data. Existing learning-based GNN explanation approaches are task-specific in training and hence suffer from crucial drawbacks. Specifically, they are incapable of producing explanations for a multitask prediction model with a single explainer. They are also unable to provide explanations in cases where the GNN is trained in a self-supervised manner, and the resulting representations are used in future downstream tasks. To address these limitations, we propose a Task-Agnostic GNN Explainer (TAGE) that is independent of downstream models and trained under self-supervision with no knowledge of downstream tasks. TAGE enables the explanation of GNN embedding models with unseen downstream tasks and allows efficient explanation of multitask models. Our extensive experiments show that TAGE can significantly speed up the explanation efficiency by using the same model to explain predictions for multiple downstream tasks while achieving explanation quality as good as or even better than current state-of-the-art GNN explanation approaches. Our code is pubicly available as part of the DIG library at https://github.com/divelab/DIG/tree/main/dig/xgraph/TAGE/.

cs.LG↗

arXiv2022

Self-Supervised Representation Learning via Latent Graph Prediction

Self-supervised learning (SSL) of graph neural networks is emerging as a promising way of leveraging unlabeled data. Currently, most methods are based on contrastive learning adapted from the image domain, which requires view generation and a sufficient number of negative samples. In contrast, existing predictive models do not require negative sampling, but lack theoretical guidance on the design of pretext training tasks. In this work, we propose the LaGraph, a theoretically grounded predictive SSL framework based on latent graph prediction. Learning objectives of LaGraph are derived as self-supervised upper bounds to objectives for predicting unobserved latent graphs. In addition to its improved performance, LaGraph provides explanations for recent successes of predictive models that include invariance-based objectives. We provide theoretical analysis comparing LaGraph to related methods in different domains. Our experimental results demonstrate the superiority of LaGraph in performance and the robustness to decreasing of training sample size on both graph-level and node-level tasks.

cs.LG↗

arXiv2022

Augmented Equivariant Attention Networks for Microscopy Image Reconstruction

It is time-consuming and expensive to take high-quality or high-resolution electron microscopy (EM) and fluorescence microscopy (FM) images. Taking these images could be even invasive to samples and may damage certain subtleties in the samples after long or intense exposures, often necessary for achieving high-quality or high resolution in the first place. Advances in deep learning enable us to perform image-to-image transformation tasks for various types of microscopy image reconstruction, computationally producing high-quality images from the physically acquired low-quality ones. When training image-to-image transformation models on pairs of experimentally acquired microscopy images, prior models suffer from performance loss due to their inability to capture inter-image dependencies and common features shared among images. Existing methods that take advantage of shared features in image classification tasks cannot be properly applied to image reconstruction tasks because they fail to preserve the equivariance property under spatial permutations, something essential in image-to-image transformation. To address these limitations, we propose the augmented equivariant attention networks (AEANets) with better capability to capture inter-image dependencies, while preserving the equivariance property. The proposed AEANets captures inter-image dependencies and shared features via two augmentations on the attention mechanism, which are the shared references and the batch-aware attention during training. We theoretically derive the equivariance property of the proposed augmented attention model and experimentally demonstrate its consistent superiority in both quantitative and visual results over the baseline methods.

cs.CV↗

arXiv2022

Self-Supervised Learning of Graph Neural Networks: A Unified Review

Deep models trained in supervised mode have achieved remarkable success on a variety of tasks. When labeled samples are limited, self-supervised learning (SSL) is emerging as a new paradigm for making use of large amounts of unlabeled samples. SSL has achieved promising performance on natural language and image learning tasks. Recently, there is a trend to extend such success to graph data using graph neural networks (GNNs). In this survey, we provide a unified review of different ways of training GNNs using SSL. Specifically, we categorize SSL methods into contrastive and predictive models. In either category, we provide a unified framework for methods as well as how these methods differ in each component under the framework. Our unified treatment of SSL methods for GNNs sheds light on the similarities and differences of various methods, setting the stage for developing new methods and algorithms. We also summarize different SSL settings and the corresponding datasets used in each setting. To facilitate methodological development and empirical comparison, we develop a standardized testbed for SSL in GNNs, including implementations of common baseline methods, datasets, and evaluation metrics.

cs.LG↗

arXiv2021

DIG: A Turnkey Library for Diving into Graph Deep Learning Research

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.

cs.LG↗

arXiv2021

Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

cs.LG↗