arXiv subjects

Dingshuo Chen

Publications and source records attributed to Dingshuo Chen.

14 recordsLinked to original sources

arXiv2026

AIM: Adaptive Interaction Modeling Networks for Real-to-Sim Soft-Body Simulation

Deformable-object manipulation is essential for robotic tasks such as folding laundry and handling food, where robots must control shape changes as well as object motion. Predictive soft-body simulation supports these tasks by anticipating deformation under external interactions. However, spatial neighborhoods can misrepresent deformation dependencies, introducing local errors that accumulate over successive predictions. Models fitted to individual scenes must also accommodate changes in object geometry and manipulation conditions. In this work, we propose AIM, an Adaptive Interaction Modeling framework that treats real-to-sim soft-body simulation as a local-global interaction modeling problem. AIM uses motion history and geometry to adapt particle relations over current spatial neighbors and retained connections, while geometry-conditioned global communication coordinates object-wide responses. A unified kinematic control-point interface represents different manipulation configurations, and multi-step autoregressive supervision trains the model on its own predicted trajectories. Experiments on PhysTwin and PGND demonstrate improved motion accuracy and visual fidelity, with a 20.0% reduction in future-prediction tracking error relative to PhysTwin and a 22.8% reduction in mean long-horizon particle error across six object categories relative to PGND. The framework further supports transfer across actions, object instances, and scenes, including zero-shot transfer from robot interactions to human manipulation without target-domain dynamics fitting.

cs.RO↗

arXiv2026

When Vision Meets Graphs: A Survey on Graph Reasoning and Learning

Graphs are a fundamental data structure underlying many problems in the natural and social sciences. Over the past decade, Graph Neural Networks (GNNs) have dominated graph machine learning, supported by solid theoretical foundations. Yet scientists often understand graph structure through vision: chemists read molecular diagrams and social scientists inspect network visualizations. Despite decades of work on graph visualization, most graph learning pipelines still treat graphs purely as symbolic structures, rarely leveraging the visual form of graphs. We argue that this gap deserves renewed attention in the era of powerful vision and vision-language models. This survey provides a first systematic overview of the emerging area we term vision meets graphs, which treats visual depictions of graphs as first-class inputs for reasoning and learning. We organize existing work into three threads. Vision for Graph Reasoning studies how models can use visual depictions of graphs to understand structure and carry out multi-step reasoning. Vision for Graph Learning explores how visual features can complement or augment graph encoders beyond known limitations of message passing. Scientific Graphs examines domains where standardized depiction conventions support both reasoning and learning. Our goal is to clarify what current methods can and cannot do, and to outline a path toward foundation models that perceive and reason about graphs as scientists do.

cs.SI↗

arXiv2026

OrderDP: A Theoretically Guaranteed Lossless Dynamic Data Pruning Framework

Data pruning (DP), as an oft-stated strategy to alleviate heavy training burdens, reduces the volume of training samples according to a well-defined pruning method while striving for near-lossless performance. However, existing approaches, which commonly select highly informative samples, can lead to biased gradient estimation compared to full-dataset training. Furthermore, the analysis of this bias and its impact on final performance remains ambiguous. To address these challenges, we propose OrderDP, a plug-and-play framework that aims to obtain stable, unbiased, and near-lossless training acceleration with theoretical guarantees. Specifically, OrderDP first randomly selects a subset and then chooses the top-$q$ samples, where unbiasedness is established with respect to a surrogate loss. This ensures that OrderDP conducts unbiased training in terms of the surrogate objective. We further establish convergence and generalization analyses, elucidating how OrderDP affects optimal performance and enables well-controlled acceleration while ensuring guaranteed final performance. Empirically, we evaluate OrderDP against comprehensive baselines on CIFAR-10, CIFAR-100, and ImageNet-1K, demonstrating competitive accuracy, stable convergence, and exact control -- all with a simpler design and faster runtime, while reducing training cost by over 40%. Delivering both strong performance and computational efficiency, our method serves as a robust and easily adaptable tool for data-efficient learning. The code is publicly available at https://github.com/shengze-xu/OrderDP.

cs.LG↗

arXiv2026

Learning When Not to Act: Mitigating Tool Abuse in Agentic Reinforcement Learning

Agentic reinforcement learning can induce tool abuse, where models overuse external tools even for queries solvable by internal reasoning. Existing approaches mitigate this issue with uniform tool-use penalties or hard limits, which reduce tool frequency but may also suppress useful tool-assisted exploration. We propose EAPO, an Efficient Agentic Policy Optimization framework that learns selective tool use. EAPO introduces tool-free trajectories into each rollout group, applies difficulty-aware reward shaping to penalize redundant tool calls mainly on easier queries, and uses confidence-aware token reweighting to improve policy learning. Across nine mathematical and knowledge-intensive reasoning benchmarks, EAPO consistently improves the accuracy efficiency trade-off on Qwen2.5-3B, Qwen2.5-7B, and Llama3.1-8B. Compared with GRPO, EAPO improves average performance by 10.45%, 7.27%, and 9.69%, while reducing average tool calls by 18.33%, 18.33%, and 24.59%, respectively. These results show that agents can learn when not to use tools without compromising tool-integrated reasoning.

cs.AI↗

arXiv2025

Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey

Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design new materials with tailored properties is critical to solving some of the most pressing global challenges. In recent years, the growing availability of high-quality materials data combined with rapid advances in Artificial Intelligence (AI) has opened new opportunities for accelerating materials discovery. Data-driven generative models provide a powerful tool for materials design by directly create novel materials that satisfy predefined property requirements. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. To fill this gap, this paper provides a comprehensive overview of recent progress in AI-driven materials generation. We first organize various types of materials and illustrate multiple representations of crystalline materials. We then provide a detailed summary and taxonomy of current AI-driven materials generation approaches. Furthermore, we discuss the common evaluation metrics and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future directions and challenges in this fast-growing field. The related sources can be found at https://github.com/ZhixunLEE/Awesome-AI-for-Materials-Generation.

cond-mat.mtrl-sci↗

arXiv2025

Graffe: Graph Representation Learning via Diffusion Probabilistic Models

Diffusion probabilistic models (DPMs), widely recognized for their potential to generate high-quality samples, tend to go unnoticed in representation learning. While recent progress has highlighted their potential for capturing visual semantics, adapting DPMs to graph representation learning remains in its infancy. In this paper, we introduce Graffe, a self-supervised diffusion model proposed for graph representation learning. It features a graph encoder that distills a source graph into a compact representation, which, in turn, serves as the condition to guide the denoising process of the diffusion decoder. To evaluate the effectiveness of our model, we first explore the theoretical foundations of applying diffusion models to representation learning, proving that the denoising objective implicitly maximizes the conditional mutual information between data and its representation. Specifically, we prove that the negative logarithm of the denoising score matching loss is a tractable lower bound for the conditional mutual information. Empirically, we conduct a series of case studies to validate our theoretical insights. In addition, Graffe delivers competitive results under the linear probing setting on node and graph classification tasks, achieving state-of-the-art performance on 9 of the 11 real-world datasets. These findings indicate that powerful generative models, especially diffusion models, serve as an effective tool for graph representation learning.

cs.LG↗

arXiv2025

IceBerg: Debiased Self-Training for Class-Imbalanced Node Classification

Graph Neural Networks (GNNs) have achieved great success in dealing with non-Euclidean graph-structured data and have been widely deployed in many real-world applications. However, their effectiveness is often jeopardized under class-imbalanced training sets. Most existing studies have analyzed class-imbalanced node classification from a supervised learning perspective, but they do not fully utilize the large number of unlabeled nodes in semi-supervised scenarios. We claim that the supervised signal is just the tip of the iceberg and a large number of unlabeled nodes have not yet been effectively utilized. In this work, we propose IceBerg, a debiased self-training framework to address the class-imbalanced and few-shot challenges for GNNs at the same time. Specifically, to figure out the Matthew effect and label distribution shift in self-training, we propose Double Balancing, which can largely improve the performance of existing baselines with just a few lines of code as a simple plug-and-play module. Secondly, to enhance the long-range propagation capability of GNNs, we disentangle the propagation and transformation operations of GNNs. Therefore, the weak supervision signals can propagate more effectively to address the few-shot issue. In summary, we find that leveraging unlabeled nodes can significantly enhance the performance of GNNs in class-imbalanced and few-shot scenarios, and even small, surgical modifications can lead to substantial performance improvements. Systematic experiments on benchmark datasets show that our method can deliver considerable performance gain over existing class-imbalanced node classification baselines. Additionally, due to IceBerg's outstanding ability to leverage unsupervised signals, it also achieves state-of-the-art results in few-shot node classification scenarios. The code of IceBerg is available at: https://github.com/ZhixunLEE/IceBerg.

cs.LG↗

arXiv2024

GDeR: Safeguarding Efficiency, Balancing, and Robustness via Prototypical Graph Pruning

Training high-quality deep models necessitates vast amounts of data, resulting in overwhelming computational and memory demands. Recently, data pruning, distillation, and coreset selection have been developed to streamline data volume by retaining, synthesizing, or selecting a small yet informative subset from the full set. Among these methods, data pruning incurs the least additional training cost and offers the most practical acceleration benefits. However, it is the most vulnerable, often suffering significant performance degradation with imbalanced or biased data schema, thus raising concerns about its accuracy and reliability in on-device deployment. Therefore, there is a looming need for a new data pruning paradigm that maintains the efficiency of previous practices while ensuring balance and robustness. Unlike the fields of computer vision and natural language processing, where mature solutions have been developed to address these issues, graph neural networks (GNNs) continue to struggle with increasingly large-scale, imbalanced, and noisy datasets, lacking a unified dataset pruning solution. To achieve this, we introduce a novel dynamic soft-pruning method, GDeR, designed to update the training ``basket'' during the process using trainable prototypes. GDeR first constructs a well-modeled graph embedding hypersphere and then samples \textit{representative, balanced, and unbiased subsets} from this embedding space, which achieves the goal we called Graph Training Debugging. Extensive experiments on five datasets across three GNN backbones, demonstrate that GDeR (I) achieves or surpasses the performance of the full dataset with 30%~50% fewer training samples, (II) attains up to a 2.81x lossless training speedup, and (III) outperforms state-of-the-art pruning methods in imbalanced training and noisy training scenarios by 0.3%~4.3% and 3.6%~7.8%, respectively.

cs.LG↗

arXiv2024

Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a Molecular data Pruning framework for enhanced Generalization (MolPeg), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

cs.LG↗

arXiv2023

GSLB: The Graph Structure Learning Benchmark

Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.

cs.LG↗

arXiv2023

Uncovering Neural Scaling Laws in Molecular Representation Learning

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.

physics.chem-ph↗

arXiv2022

The Devil is in the Conflict: Disentangled Information Graph Neural Networks for Fraud Detection

Graph-based fraud detection has heretofore received considerable attention. Owning to the great success of Graph Neural Networks (GNNs), many approaches adopting GNNs for fraud detection has been gaining momentum. However, most existing methods are based on the strong inductive bias of homophily, which indicates that the context neighbors tend to have same labels or similar features. In real scenarios, fraudsters often engage in camouflage behaviors in order to avoid detection system. Therefore, the homophilic assumption no longer holds, which is known as the inconsistency problem. In this paper, we argue that the performance degradation is mainly attributed to the inconsistency between topology and attribute. To address this problem, we propose to disentangle the fraud network into two views, each corresponding to topology and attribute respectively. Then we propose a simple and effective method that uses the attention mechanism to adaptively fuse two views which captures data-specific preference. In addition, we further improve it by introducing mutual information constraints for topology and attribute. To this end, we propose a Disentangled Information Graph Neural Network (DIGNN) model, which utilizes variational bounds to find an approximate solution to our proposed optimization objective function. Extensive experiments demonstrate that our model can significantly outperform stateof-the-art baselines on real-world fraud detection datasets.

cs.LG↗

arXiv2022

Improving Molecular Pretraining with Complementary Featurizations

Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery. Recently, prosperous progress has been made in molecular pretraining with different molecular featurizations, including 1D SMILES strings, 2D graphs, and 3D geometries. However, the role of molecular featurizations with their corresponding neural architectures in molecular pretraining remains largely unexamined. In this paper, through two case studies -- chirality classification and aromatic ring counting -- we first demonstrate that different featurization techniques convey chemical information differently. In light of this observation, we propose a simple and effective MOlecular pretraining framework with COmplementary featurizations (MOCO). MOCO comprehensively leverages multiple featurizations that complement each other and outperforms existing state-of-the-art models that solely relies on one or two featurizations on a wide range of molecular property prediction tasks.

cs.LG↗

arXiv2022

Learning Graph Structures with Transformer for Multivariate Time Series Anomaly Detection in IoT

Many real-world IoT systems, which include a variety of internet-connected sensory devices, produce substantial amounts of multivariate time series data. Meanwhile, vital IoT infrastructures like smart power grids and water distribution networks are frequently targeted by cyber-attacks, making anomaly detection an important study topic. Modeling such relatedness is, nevertheless, unavoidable for any efficient and effective anomaly detection system, given the intricate topological and nonlinear connections that are originally unknown among sensors. Furthermore, detecting anomalies in multivariate time series is difficult due to their temporal dependency and stochasticity. This paper presented GTA, a new framework for multivariate time series anomaly detection that involves automatically learning a graph structure, graph convolution, and modeling temporal dependency using a Transformer-based architecture. The connection learning policy, which is based on the Gumbel-softmax sampling approach to learn bi-directed links among sensors directly, is at the heart of learning graph structure. To describe the anomaly information flow between network nodes, we introduced a new graph convolution called Influence Propagation convolution. In addition, to tackle the quadratic complexity barrier, we suggested a multi-branch attention mechanism to replace the original multi-head self-attention method. Extensive experiments on four publicly available anomaly detection benchmarks further demonstrate the superiority of our approach over alternative state-of-the-arts. Codes are available at https://github.com/ZEKAICHEN/GTA.

cs.LG↗