arXiv subjects

Jirong Wen

Publications and source records attributed to Jirong Wen.

10 recordsLinked to original sources

arXiv2026

Siamese Foundation Models for Crystal Structure Prediction

Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal Omni (DAO), a pretrain-finetune framework for crystal structure prediction integrating two Siamese foundation models: a structure generator and an energy predictor. The generator is pretrained via a two-stage pipeline on a vast dataset of stable and unstable structures, leveraging the predictor to relax unstable configurations and guide the generative sampling. Across two well-known benchmarks, pretraining significantly enhances performance across multiple backbone architectures. Ablation studies confirm that the synergy between the generator and predictor mutually benefits both components. We further validate DAO on three real-world superconductors ($\text{Cr}_6\text{Os}_2$, $\text{Zr}_{16}\text{Rh}_8\text{O}_4$, and $\text{Zr}_{16}\text{Pd}_8\text{O}_4$) typically inaccessible to conventional computation. For $\text{Cr}_6\text{Os}_2$, DAO achieves a 100\% match rate with experimental references and an atomic-position error of 0.0012 under 20-shot generation, performing over 2000$\times$ faster per iteration than DFT-based structure predictors. These compelling results collectively highlight the potential of our approach for advancing materials science research.

cond-mat.mtrl-sci↗

arXiv2026

Immersion in the GitHub Universe: Scaling Coding Agents to Mastery

Achieving mastery in real world software engineering tasks is fundamentally bottlenecked by the scarcity of large scale, high quality training data. Scaling such data has been limited by the complexity of environment setup, unit test generation, and problem statement curation. In this paper, we propose ScaleSWE, an automated, sandboxed multi agent workflow designed to construct high quality SWE data at scale. The system coordinates three specialized agents for environment setup, test creation, and problem description synthesis to process 6 million pull requests across 5200 repositories, producing Scale SWE Data: 100k verified SWE instances, the largest such dataset to date. It substantially surpasses existing real world datasets in repository diversity and reflects realistic task complexity. We further demonstrate the dataset utility for training by distilling 71498 high quality trajectories and finetuning Qwen30BA3BInstruct to produce ScaleSWE Agent. Our agent achieves a 64 resolve rate on SWE Bench Verified a nearly three fold improvement over the base model. ScaleSWE provides a scalable, reproducible approach for data construction to advance LLM based software engineering. Scale SWE will be publicly available.

cs.SE↗

arXiv2026

Target Concept Tuning Improves Extreme Weather Forecasting

Deep learning models for meteorological forecasting often fail in rare but high-impact events such as typhoons, where relevant data is scarce. Existing fine-tuning methods typically face a trade-off between overlooking these extreme events and overfitting them at the expense of overall performance. We propose TaCT, an interpretable concept-gated fine-tuning framework that solves the aforementioned issue by selective model improvement: models are adapted specifically for failure cases while preserving performance in common scenarios. To this end, TaCT automatically discovers failure-related internal concepts using Sparse Autoencoders and counterfactual analysis, and updates parameters only when the corresponding concepts are activated, rather than applying uniform adaptation. Experiments show consistent improvements in typhoon forecasting across different regions without degrading other meteorological variables. The identified concepts correspond to physically meaningful circulation patterns, revealing model biases and supporting trustworthy adaptation in scientific forecasting tasks. The code is available at https://anonymous.4open.science/r/Concept-Gated-Fine-tune-62AC.

cs.LG↗

arXiv2025

Hide and Seek with LLMs: An Adversarial Game for Sneaky Error Generation and Self-Improving Diagnosis

Large Language Models (LLMs) excel in reasoning and generation across domains, but still struggle with identifying and diagnosing complex errors. This stems mainly from training objectives that prioritize correct answers, limiting exposure to and learning from errors. While recent studies have begun to address this by introducing error signals, most rely on shallow, static errors, restricting improvement in deep diagnostic ability. To overcome this, we propose Hide and Seek Game (HSG), a dynamic adversarial framework for error generation and diagnosis, and evaluate it on mathematical problem-solving. HSG involves two adversarial roles: Sneaky, which "hides" by generating subtle, deceptive reasoning errors, and Diagnosis, which "seeks" to accurately detect them. Through adversarial co-evolution, both error stealth and diagnostic precision are enhanced. Experiments on several math reasoning tasks show that HSG significantly boosts error diagnosis, achieving 16.8\%--31.4\% higher accuracy than baselines like GPT-4o. We also release a challenging dataset of deceptive errors and diagnostic annotations as a benchmark for future research.

cs.AI↗

arXiv2023

Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs) have been commonly utilized to predict atom-related properties, such as reactivity and solubility. However, functional groups (subgraphs) are closely related to some chemical properties of molecules, such as efficacy, and metabolic properties, which cannot be solely determined by individual atoms. In this paper, we introduce a new model for molecular representation learning called the Atomic and Subgraph-aware Bilateral Aggregation (ASBA), which addresses the limitations of previous atom-wise and subgraph-wise models by incorporating both types of information. ASBA consists of two branches, one for atom-wise information and the other for subgraph-wise information. Considering existing atom-wise GNNs cannot properly extract invariant subgraph features, we propose a decomposition-polymerization GNN architecture for the subgraph-wise branch. Furthermore, we propose cooperative node-level and graph-level self-supervised learning strategies for ASBA to improve its generalization. Our method offers a more comprehensive way to learn representations for molecular property prediction and has broad potential in drug and material discovery applications. Extensive experiments have demonstrated the effectiveness of our method.

cs.LG↗

arXiv2022

A Brief History of Recommender Systems

Soon after the invention of the Internet, the recommender system emerged and related technologies have been extensively studied and applied by both academia and industry. Currently, recommender system has become one of the most successful web applications, serving billions of people in each day through recommending different kinds of contents, including news feeds, videos, e-commerce products, music, movies, books, games, friends, jobs etc. These successful stories have proved that recommender system can transfer big data to high values. This article briefly reviews the history of web recommender systems, mainly from two aspects: (1) recommendation models, (2) architectures of typical recommender systems. We hope the brief review can help us to know the dots about the progress of web recommender systems, and the dots will somehow connect in the future, which inspires us to build more advanced recommendation services for changing the world better.

cs.IR↗

arXiv2022

InvisibiliTee: Angle-agnostic Cloaking from Person-Tracking Systems with a Tee

After a survey for person-tracking system-induced privacy concerns, we propose a black-box adversarial attack method on state-of-the-art human detection models called InvisibiliTee. The method learns printable adversarial patterns for T-shirts that cloak wearers in the physical world in front of person-tracking systems. We design an angle-agnostic learning scheme which utilizes segmentation of the fashion dataset and a geometric warping process so the adversarial patterns generated are effective in fooling person detectors from all camera angles and for unseen black-box detection models. Empirical results in both digital and physical environments show that with the InvisibiliTee on, person-tracking systems' ability to detect the wearer drops significantly.

cs.CV↗

arXiv2020

SetRank: Learning a Permutation-Invariant Ranking Model for Information Retrieval

In learning-to-rank for information retrieval, a ranking model is automatically learned from the data and then utilized to rank the sets of retrieved documents. Therefore, an ideal ranking model would be a mapping from a document set to a permutation on the set, and should satisfy two critical requirements: (1)~it should have the ability to model cross-document interactions so as to capture local context information in a query; (2)~it should be permutation-invariant, which means that any permutation of the inputted documents would not change the output ranking. Previous studies on learning-to-rank either design uni-variate scoring functions that score each document separately, and thus failed to model the cross-document interactions; or construct multivariate scoring functions that score documents sequentially, which inevitably sacrifice the permutation invariance requirement. In this paper, we propose a neural learning-to-rank model called SetRank which directly learns a permutation-invariant ranking model defined on document sets of any size. SetRank employs a stack of (induced) multi-head self attention blocks as its key component for learning the embeddings for all of the retrieved documents jointly. The self-attention mechanism not only helps SetRank to capture the local context information from cross-document interactions, but also to learn permutation-equivariant representations for the inputted documents, which therefore achieving a permutation-invariant ranking model. Experimental results on three large scale benchmarks showed that the SetRank significantly outperformed the baselines include the traditional learning-to-rank models and state-of-the-art Neural IR models.

cs.IR↗

arXiv2020

AdarGCN: Adaptive Aggregation GCN for Few-Shot Learning

Existing few-shot learning (FSL) methods assume that there exist sufficient training samples from source classes for knowledge transfer to target classes with few training samples. However, this assumption is often invalid, especially when it comes to fine-grained recognition. In this work, we define a new FSL setting termed few-shot fewshot learning (FSFSL), under which both the source and target classes have limited training samples. To overcome the source class data scarcity problem, a natural option is to crawl images from the web with class names as search keywords. However, the crawled images are inevitably corrupted by large amount of noise (irrelevant images) and thus may harm the performance. To address this problem, we propose a graph convolutional network (GCN)-based label denoising (LDN) method to remove the irrelevant images. Further, with the cleaned web images as well as the original clean training images, we propose a GCN-based FSL method. For both the LDN and FSL tasks, a novel adaptive aggregation GCN (AdarGCN) model is proposed, which differs from existing GCN models in that adaptive aggregation is performed based on a multi-head multi-level aggregation module. With AdarGCN, how much and how far information carried by each graph node is propagated in the graph structure can be determined automatically, therefore alleviating the effects of both noisy and outlying training samples. Extensive experiments show the superior performance of our AdarGCN under both the new FSFSL and the conventional FSL settings.

cs.LG↗

arXiv2019

Pre-training of Context-aware Item Representation for Next Basket Recommendation

Next basket recommendation, which aims to predict the next a few items that a user most probably purchases given his historical transactions, plays a vital role in market basket analysis. From the viewpoint of item, an item could be purchased by different users together with different items, for different reasons. Therefore, an ideal recommender system should represent an item considering its transaction contexts. Existing state-of-the-art deep learning methods usually adopt the static item representations, which are invariant among all of the transactions and thus cannot achieve the full potentials of deep learning. Inspired by the pre-trained representations of BERT in natural language processing, we propose to conduct context-aware item representation for next basket recommendation, called Item Encoder Representations from Transformers (IERT). In the offline phase, IERT pre-trains deep item representations conditioning on their transaction contexts. In the online recommendation phase, the pre-trained model is further fine-tuned with an additional output layer. The output contextualized item embeddings are used to capture users' sequential behaviors and general tastes to conduct recommendation. Experimental results on the Ta-Feng data set show that IERT outperforms the state-of-the-art baseline methods, which demonstrated the effectiveness of IERT in next basket representation.

cs.IR↗