arXiv subjects

Tingyang Xu

Publications and source records attributed to Tingyang Xu.

At least 19 recordsLinked to original sources

arXiv2026

Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates, navigating the decision regarding a viable experimental target requires resolving multi-dimensional judgments across atomic-scale numerical computation and high-level semantic reasoning. Here we present ElementsClaw, an agentic framework for materials discovery that orchestrates a suite of Large Atomic Model (LAM) tools finetuned from our proposed 1-billion-parameter model Elements for numerical computation, while leveraging Large Language Models (LLMs) for semantic reasoning. Applied to superconductors, ElementsClaw rediscovers 66 experimentally verified superconductors that are absent from the standard SuperCon3D database. Scaling to 2.4 million equilibrium crystals, ElementsClaw identifies 68,000 high-confidence candidates in just 28 GPU hours (https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Guided by the agent's reasoning, we experimentally synthesize and verify four novel superconductors: the motif-guided Zr$_3$ScRe$_8$ ($T_c$ = 6.5 K), the de novo generated HfZrRe$_4$ ($T_c$ = 5.9 K), the structurally reinterpreted Zr$_4$VRe$_7$ ($T_c$ = 3.5 K), and the database-latent Hf$_{21}$Re$_{25}$ ($T_c$ = 2.5 K). Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

cs.LG↗

arXiv2026

Lingshu-Cell: A generative cellular world model for transcriptome modeling toward virtual cells

Modeling cellular states and predicting their responses to perturbations are central challenges in computational biology and the development of virtual cells. Existing foundation models for single-cell transcriptomics provide powerful static representations, but they do not explicitly model the distribution of cellular states for generative simulation. Here, we introduce Lingshu-Cell, a masked discrete diffusion model that learns transcriptomic state distributions and supports conditional simulation under perturbation. By operating directly in a discrete token space that is compatible with the sparse, non-sequential nature of single-cell transcriptomic data, Lingshu-Cell captures complex transcriptome-wide expression dependencies across approximately 18,000 genes without relying on prior gene selection, such as filtering by high variability or ranking by expression level. Across diverse tissues and species, Lingshu-Cell accurately reproduces transcriptomic distributions, marker-gene expression patterns and cell-subtype proportions, demonstrating its ability to capture complex cellular heterogeneity. Moreover, by jointly embedding cell type or donor identity with perturbation, Lingshu-Cell can predict whole-transcriptome expression changes for novel combinations of identity and perturbation. It achieves leading performance on the Virtual Cell Challenge H1 genetic perturbation benchmark and in predicting cytokine-induced responses in human PBMCs. Together, these results establish Lingshu-Cell as a flexible cellular world model for in silico simulation of cell states and perturbation responses, laying the foundation for a new paradigm in biological discovery and perturbation screening.

q-bio.QM↗

arXiv2026

IBCircuit: Towards Holistic Circuit Discovery with Information Bottleneck

Circuit discovery has recently attracted attention as a potential research direction to explain the non-trivial behaviors of language models. It aims to find the computational subgraphs, also known as circuits, within the model that are responsible for solving specific tasks. However, most existing studies overlook the holistic nature of these circuits and require designing specific corrupted activations for different tasks, which is inaccurate and inefficient. In this work, we propose an end-to-end approach based on the principle of Information Bottleneck, called IBCircuit, to identify informative circuits holistically. IBCircuit is an optimization framework for holistic circuit discovery and can be applied to any given task without tediously corrupted activation design. In both the Indirect Object Identification (IOI) and Greater-Than tasks, IBCircuit identifies more faithful and minimal circuits in terms of critical node components and edge components compared to recent related work.

cs.LG↗

arXiv2025

Attacking and Securing Community Detection: A Game-Theoretic Framework

It has been demonstrated that adversarial graphs, i.e., graphs with imperceptible perturbations, can cause deep graph models to fail on classification tasks. In this work, we extend the concept of adversarial graphs to the community detection problem, which is more challenging. We propose novel attack and defense techniques for community detection problem, with the objective of hiding targeted individuals from detection models and enhancing the robustness of community detection models, respectively. These techniques have many applications in real-world scenarios, for example, protecting personal privacy in social networks and understanding camouflage patterns in transaction networks. To simulate interactive attack and defense behaviors, we further propose a game-theoretic framework, called CD-GAME. One player is a graph attacker, while the other player is a Rayleigh Quotient defender. The CD-GAME models the mutual influence and feedback mechanisms between the attacker and the defender, revealing the dynamic evolutionary process of the game. Both players dynamically update their strategies until they reach the Nash equilibrium. Extensive experiments demonstrate the effectiveness of our proposed attack and defense methods, and both outperform existing baselines by a significant margin. Furthermore, CD-GAME provides valuable insights for understanding interactive attack and defense scenarios in community detection problems. We found that in traditional single-step attack or defense, attacker tends to employ strategies that are most effective, but are easily detected and countered by defender. When the interactive game reaches a Nash equilibrium, attacker adopts more imperceptible strategies that can still achieve satisfactory attack effectiveness even after defense.

cs.LG↗

arXiv2025

From Macro to Micro: Benchmarking Microscopic Spatial Intelligence on Molecules via Vision-Language Models

This paper introduces the concept of Microscopic Spatial Intelligence (MiSI), the capability to perceive and reason about the spatial relationships of invisible microscopic entities, which is fundamental to scientific discovery. To assess the potential of Vision-Language Models (VLMs) in this domain, we propose a systematic benchmark framework MiSI-Bench. This framework features over 163,000 question-answer pairs and 587,000 images derived from approximately 4,000 molecular structures, covering nine complementary tasks that evaluate abilities ranging from elementary spatial transformations to complex relational identifications. Experimental results reveal that current state-of-the-art VLMs perform significantly below human level on this benchmark. However, a fine-tuned 7B model demonstrates substantial potential, even surpassing humans in spatial transformation tasks, while its poor performance in scientifically-grounded tasks like hydrogen bond recognition underscores the necessity of integrating explicit domain knowledge for progress toward scientific AGI. The datasets are available at https://huggingface.co/datasets/zongzhao/MiSI-bench.

cs.CV↗

arXiv2025

Universally Invariant Learning in Equivariant GNNs

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property over the space of equivariant functions -- the network must effectively capture the intricate multi-body interactions among different nodes. Prior methods attain this via deeper architectures, augmented body orders, or increased degrees of steerable features, often at high computational cost and without polynomial-time solutions. In this work, we present a theoretically grounded framework for constructing complete equivariant GNNs that is both efficient and practical. We prove that a complete equivariant GNN can be achieved through two key components: 1) a complete scalar function, referred to as the canonical form of the geometric graph; and 2) a full-rank steerable basis set. Leveraging this finding, we propose an efficient algorithm for constructing complete equivariant GNNs based on two common models: EGNN and TFN. Empirical results demonstrate that our model demonstrates superior completeness and excellent performance with only a few layers, thereby significantly reducing computational overhead while maintaining strong practical efficacy.

cs.LG↗

arXiv2025

VL-Cogito: Progressive Curriculum Reinforcement Learning for Advanced Multimodal Reasoning

Reinforcement learning has proven its effectiveness in enhancing the reasoning capabilities of large language models. Recent research efforts have progressively extended this paradigm to multimodal reasoning tasks. Due to the inherent complexity and diversity of multimodal tasks, especially in semantic content and problem formulations, existing models often exhibit unstable performance across various domains and difficulty levels. To address these limitations, we propose VL-Cogito, an advanced multimodal reasoning model trained via a novel multi-stage Progressive Curriculum Reinforcement Learning (PCuRL) framework. PCuRL systematically guides the model through tasks of gradually increasing difficulty, substantially improving its reasoning abilities across diverse multimodal contexts. The framework introduces two key innovations: (1) an online difficulty soft weighting mechanism, dynamically adjusting training difficulty across successive RL training stages; and (2) a dynamic length reward mechanism, which encourages the model to adaptively regulate its reasoning path length according to task complexity, thus balancing reasoning efficiency with correctness. Experimental evaluations demonstrate that VL-Cogito consistently matches or surpasses existing reasoning-oriented models across mainstream multimodal benchmarks spanning mathematics, science, logic, and general understanding, validating the effectiveness of our approach.

cs.CV↗

arXiv2025

DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain constrained by limited reference libraries. Generative models offer a promising alternative, yet most adopt autoregressive architectures that overlook 3D geometry and struggle to integrate diverse spectral modalities. In this work, we present DiffSpectra, a generative framework that formulates molecular structure elucidation as a conditional generation process, directly inferring 2D and 3D molecular structures from multi-modal spectra using diffusion models. Its denoising network is parameterized by the Diffusion Molecule Transformer, an SE(3)-equivariant architecture for geometric modeling, conditioned by SpecFormer, a Transformer-based spectral encoder capturing multi-modal spectral dependencies. Extensive experiments demonstrate that DiffSpectra accurately elucidates molecular structures, achieving 40.76% top-1 and 99.49% top-10 accuracy. Its performance benefits substantially from 3D geometric modeling, SpecFormer pre-training, and multi-modal conditioning. To our knowledge, DiffSpectra is the first framework that unifies multi-modal spectral reasoning and joint 2D/3D generative modeling for de novo molecular structure elucidation.

cs.LG↗

arXiv2025

ReasonMed: A 370K Multi-Agent Generated Dataset for Advancing Medical Reasoning

Reasoning-based large language models have excelled in mathematics and programming, yet their potential in knowledge-intensive medical question answering remains underexplored and insufficiently validated in clinical contexts. To bridge this gap, we introduce ReasonMed, the largest medical reasoning dataset to date, comprising 370k high-quality examples distilled from 1.75 million initial reasoning paths generated by complementary LLMs and curated through a cost-efficient easy-medium-difficult (EMD) pipeline. ReasonMed is built through a multi-agent generation, verification, and refinement process, in which an Error Refiner improves reasoning paths by correcting error-prone steps identified by a verifier. Using ReasonMed, we investigate effective strategies for training medical reasoning models and find that integrating detailed CoT reasoning with concise answer summaries yields the most robust fine-tuning results. Models trained on ReasonMed set a new benchmark: ReasonMed-7B surpasses the prior best sub-10B models by 4.17% and even exceeds LLaMA3.1-70B on PubMedQA by 4.60%. When scaled to ReasonMed-14B, it remains highly competitive, underscoring consistent scaling potential. The codes and datasets are available at https://github.com/YuSun-Work/ReasonMed.

cs.CL↗

arXiv2025

Lingshu: A Generalist Foundation Model for Unified Multimodal Medical Understanding and Reasoning

Multimodal Large Language Models (MLLMs) have demonstrated impressive capabilities in understanding common visual elements, largely due to their large-scale datasets and advanced training strategies. However, their effectiveness in medical applications remains limited due to the inherent discrepancies between data and tasks in medical scenarios and those in the general domain. Concretely, existing medical MLLMs face the following critical limitations: (1) limited coverage of medical knowledge beyond imaging, (2) heightened susceptibility to hallucinations due to suboptimal data curation processes, (3) lack of reasoning capabilities tailored for complex medical scenarios. To address these challenges, we first propose a comprehensive data curation procedure that (1) efficiently acquires rich medical knowledge data not only from medical imaging but also from extensive medical texts and general-domain data; and (2) synthesizes accurate medical captions, visual question answering (VQA), and reasoning samples. As a result, we build a multimodal dataset enriched with extensive medical knowledge. Building on the curated data, we introduce our medical-specialized MLLM: Lingshu. Lingshu undergoes multi-stage training to embed medical expertise and enhance its task-solving capabilities progressively. Besides, we preliminarily explore the potential of applying reinforcement learning with verifiable rewards paradigm to enhance Lingshu's medical reasoning ability. Additionally, we develop MedEvalKit, a unified evaluation framework that consolidates leading multimodal and textual medical benchmarks for standardized, fair, and efficient model assessment. We evaluate the performance of Lingshu on three fundamental medical tasks, multimodal QA, text-based QA, and medical report generation. The results show that Lingshu consistently outperforms the existing open-source multimodal models on most tasks ...

cs.CL↗

arXiv2025

STAR-R1: Spatial TrAnsformation Reasoning by Reinforcing Multimodal LLMs

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities across diverse tasks, yet they lag significantly behind humans in spatial reasoning. We investigate this gap through Transformation-Driven Visual Reasoning (TVR), a challenging task requiring identification of object transformations across images under varying viewpoints. While traditional Supervised Fine-Tuning (SFT) fails to generate coherent reasoning paths in cross-view settings, sparse-reward Reinforcement Learning (RL) suffers from inefficient exploration and slow convergence. To address these limitations, we propose STAR-R1, a novel framework that integrates a single-stage RL paradigm with a fine-grained reward mechanism tailored for TVR. Specifically, STAR-R1 rewards partial correctness while penalizing excessive enumeration and passive inaction, enabling efficient exploration and precise reasoning. Comprehensive evaluations demonstrate that STAR-R1 achieves state-of-the-art performance across all 11 metrics, outperforming SFT by 23% in cross-view scenarios. Further analysis reveals STAR-R1's anthropomorphic behavior and highlights its unique ability to compare all objects for improving spatial reasoning. Our work provides critical insights in advancing the research of MLLMs and reasoning models. The codes, model weights, and data will be publicly available at https://github.com/zongzhao23/STAR-R1.

cs.CV↗

arXiv2025

InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.

cs.LG↗

arXiv2025

A Survey of Graph Transformers: Architectures, Theories and Applications

Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed diverse architectures, enhanced explainability, and practical applications for Graph Transformers. In light of these rapid developments, we conduct a comprehensive review of Graph Transformers, covering aspects such as their architectures, theoretical foundations, and applications. In this survey, we first categorize the architecture of Graph Transformers according to their strategies for processing structural information, including graph tokenization, positional encoding, structure-aware attention, and model ensemble. Then, from the theoretical perspective, we examine the expressivity of Graph Transformers in various discussed architectures and contrast them with other advanced graph learning algorithms to discover their connections. For applications, we organize the literature around four graph organization forms, from relational, geometric, dynamic to heterogeneous. A Practical Guidance table then maps architectural components to these graph forms by adoption frequency, so practitioners can narrow down which design families to consider for a given input structure. Lastly, we will discuss the current challenges and prospective directions in Graph Transformers for potential future research.

cs.LG↗

arXiv2025

Large Language-Geometry Model: When LLM meets Equivariance

Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs) effectively enforce $\mathrm{E}(3)$-equivariance, but they often fall in leveraging extensive broader information. While direct application of Large Language Models (LLMs) can incorporate external knowledge, they lack the capability for spatial reasoning with guaranteed equivariance. In this paper, we propose EquiLLM, a novel framework for representing 3D physical systems that seamlessly integrates E(3)-equivariance with LLM capabilities. Specifically, EquiLLM comprises four key components: geometry-aware prompting, an equivariant encoder, an LLM, and an equivariant adaptor. Essentially, the LLM guided by the instructive prompt serves as a sophisticated invariant feature processor, while 3D directional information is exclusively handled by the equivariant encoder and adaptor modules. Experimental results demonstrate that EquiLLM delivers significant improvements over previous methods across molecular dynamics simulation, human motion simulation, and antibody design, highlighting its promising generalizability.

cs.LG↗

arXiv2025

Natural Language-Assisted Multi-modal Medication Recommendation

Combinatorial medication recommendation(CMR) is a fundamental task of healthcare, which offers opportunities for clinical physicians to provide more precise prescriptions for patients with intricate health conditions, particularly in the scenarios of long-term medical care. Previous research efforts have sought to extract meaningful information from electronic health records (EHRs) to facilitate combinatorial medication recommendations. Existing learning-based approaches further consider the chemical structures of medications, but ignore the textual medication descriptions in which the functionalities are clearly described. Furthermore, the textual knowledge derived from the EHRs of patients remains largely underutilized. To address these issues, we introduce the Natural Language-Assisted Multi-modal Medication Recommendation(NLA-MMR), a multi-modal alignment framework designed to learn knowledge from the patient view and medication view jointly. Specifically, NLA-MMR formulates CMR as an alignment problem from patient and medication modalities. In this vein, we employ pretrained language models(PLMs) to extract in-domain knowledge regarding patients and medications, serving as the foundational representation for both modalities. In the medication modality, we exploit both chemical structures and textual descriptions to create medication representations. In the patient modality, we generate the patient representations based on textual descriptions of diagnosis, procedure, and symptom. Extensive experiments conducted on three publicly accessible datasets demonstrate that NLA-MMR achieves new state-of-the-art performance, with a notable average improvement of 4.72% in Jaccard score. Our source code is publicly available on https://github.com/jtan1102/NLA-MMR_CIKM_2024.

cs.AI↗

arXiv2024

A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications

Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections, making them ineffectively processed by current Graph Neural Networks (GNNs). To address this issue, researchers proposed a variety of geometric GNNs equipped with invariant/equivariant properties to better characterize the geometry and topology of geometric graphs. Given the current progress in this field, it is imperative to conduct a comprehensive survey of data structures, models, and applications related to geometric GNNs. In this paper, based on the necessary but concise mathematical preliminaries, we formalize geometric graph as the data structure, on top of which we provide a unified view of existing models from the geometric message passing perspective. Additionally, we summarize the applications as well as the related datasets to facilitate later research for methodology development and experimental evaluation. We also discuss the challenges and future potential directions of geometric GNNs at the end of this survey.

cs.LG↗

arXiv2024

Step-On-Feet Tuning: Scaling Self-Alignment of LLMs via Bootstrapping

Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and training steps in a single round, which may overlook the continuously improving ability of self-aligned models. This gives rise to a key query: What if we do multi-time bootstrapping self-alignment? Does this strategy enhance model performance or lead to rapid degradation? In this paper, our pioneering exploration delves into the impact of bootstrapping self-alignment on large language models. Our findings reveal that bootstrapping self-alignment markedly surpasses the single-round approach, by guaranteeing data diversity from in-context learning. To further exploit the capabilities of bootstrapping, we investigate and adjust the training order of data, which yields improved performance of the model. Drawing on these findings, we propose Step-On-Feet Tuning (SOFT) which leverages model's continuously enhanced few-shot ability to boost zero or one-shot performance. Based on easy-to-hard training recipe, we propose SOFT+ which further boost self-alignment's performance. Our experiments demonstrate the efficiency of SOFT (SOFT+) across various classification and generation tasks, highlighting the potential of bootstrapping self-alignment on continually enhancing model alignment performance.

cs.CL↗

arXiv2023

Language Agents for Detecting Implicit Stereotypes in Text-to-image Models at Scale

The recent surge in the research of diffusion models has accelerated the adoption of text-to-image models in various Artificial Intelligence Generated Content (AIGC) commercial products. While these exceptional AIGC products are gaining increasing recognition and sparking enthusiasm among consumers, the questions regarding whether, when, and how these models might unintentionally reinforce existing societal stereotypes remain largely unaddressed. Motivated by recent advancements in language agents, here we introduce a novel agent architecture tailored for stereotype detection in text-to-image models. This versatile agent architecture is capable of accommodating free-form detection tasks and can autonomously invoke various tools to facilitate the entire process, from generating corresponding instructions and images, to detecting stereotypes. We build the stereotype-relevant benchmark based on multiple open-text datasets, and apply this architecture to commercial products and popular open source text-to-image models. We find that these models often display serious stereotypes when it comes to certain prompts about personal characteristics, social cultural context and crime-related aspects. In summary, these empirical findings underscore the pervasive existence of stereotypes across social dimensions, including gender, race, and religion, which not only validate the effectiveness of our proposed approach, but also emphasize the critical necessity of addressing potential ethical risks in the burgeoning realm of AIGC. As AIGC continues its rapid expansion trajectory, with new models and plugins emerging daily in staggering numbers, the challenge lies in the timely detection and mitigation of potential biases within these models.

cs.CY↗