Jiaxin Xu

Gang Liu, Tong Zhao, Jiaxin Xu et al.

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and language data. In graph applications such as molecule and polymer property prediction, identifying representative subgraph structures named as graph rationales plays an essential role in the performance of graph neural networks. Existing graph pooling and/or distribution intervention methods suffer from lack of examples to learn to identify optimal graph rationales. In this work, we introduce a new augmentation operation called environment replacement that automatically creates virtual data examples to improve rationale identification. We propose an efficient framework that performs rationale-environment separation and representation learning on the real and augmented examples in latent spaces to avoid the high complexity of explicit graph decoding and encoding. Comparing against recent techniques, experiments on seven molecular and four polymer real datasets demonstrate the effectiveness and efficiency of the proposed augmentation-based graph rationalization framework.

Bosi Wen, Pei Ke, Xiaotao Gu et al.

Instruction following is one of the fundamental capabilities of large language models (LLMs). As the ability of LLMs is constantly improving, they have been increasingly applied to deal with complex human instructions in real-world scenarios. Therefore, how to evaluate the ability of complex instruction-following of LLMs has become a critical research problem. Existing benchmarks mainly focus on modeling different types of constraints in human instructions while neglecting the composition of different constraints, which is an indispensable constituent in complex instructions. To this end, we propose ComplexBench, a benchmark for comprehensively evaluating the ability of LLMs to follow complex instructions composed of multiple constraints. We propose a hierarchical taxonomy for complex instructions, including 4 constraint types, 19 constraint dimensions, and 4 composition types, and manually collect a high-quality dataset accordingly. To make the evaluation reliable, we augment LLM-based evaluators with rules to effectively verify whether generated texts can satisfy each constraint and composition. Furthermore, we obtain the final evaluation score based on the dependency structure determined by different composition types. ComplexBench identifies significant deficiencies in existing LLMs when dealing with complex instructions with multiple constraints composition.

Gang Liu, Eric Inae, Tong Zhao et al.

Graph property prediction tasks are important and numerous. While each task offers a small size of labeled examples, unlabeled graphs have been collected from various sources and at a large scale. A conventional approach is training a model with the unlabeled graphs on self-supervised tasks and then fine-tuning the model on the prediction tasks. However, the self-supervised task knowledge could not be aligned or sometimes conflicted with what the predictions needed. In this paper, we propose to extract the knowledge underlying the large set of unlabeled graphs as a specific set of useful data points to augment each property prediction model. We use a diffusion model to fully utilize the unlabeled graphs and design two new objectives to guide the model's denoising process with each task's labeled data to generate task-specific graph examples and their labels. Experiments demonstrate that our data-centric approach performs significantly better than fifteen existing various methods on fifteen tasks. The performance improvement brought by unlabeled data is visible as the generated labeled examples unlike the self-supervised learning.

Gang Liu, Sobin Alosious, Subhamoy Mahajan et al.

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC) addresses this gap by releasing the first community-developed benchmark for polymer informatics, featuring a dataset with 10K polymers and 5 properties: thermal conductivity, radius of gyration, density, fractional free volume, and glass transition temperature. The challenge centers on multi-task polymer property prediction, a core step in virtual screening pipelines for materials discovery. Participants developed models under realistic constraints that include small data, label imbalance, and heterogeneous simulation sources, using techniques such as feature-based augmentation, transfer learning, self-supervised pretraining, and targeted ensemble strategies. The competition also revealed important lessons about data preparation, distribution shifts, and cross-group simulation consistency, informing best practices for future large-scale polymer datasets. The resulting models, analysis, and released data create a new foundation for molecular AI in polymer science and are expected to accelerate the development of sustainable and energy-efficient materials. Along with the competition, we release the test dataset at https://www.kaggle.com/datasets/alexliu99/neurips-open-polymer-prediction-2025-test-data. We also release the data generation pipeline at https://github.com/sobinalosious/ADEPT, which simulates more than 25 properties, including thermal conductivity, radius of gyration, and density.

DeepSeek-AI, Aixin Liu, Aoxue Mei et al.

We introduce DeepSeek-V3.2, a model that harmonizes high computational efficiency with superior reasoning and agent performance. The key technical breakthroughs of DeepSeek-V3.2 are as follows: (1) DeepSeek Sparse Attention (DSA): We introduce DSA, an efficient attention mechanism that substantially reduces computational complexity while preserving model performance in long-context scenarios. (2) Scalable Reinforcement Learning Framework: By implementing a robust reinforcement learning protocol and scaling post-training compute, DeepSeek-V3.2 performs comparably to GPT-5. Notably, our high-compute variant, DeepSeek-V3.2-Speciale, surpasses GPT-5 and exhibits reasoning proficiency on par with Gemini-3.0-Pro, achieving gold-medal performance in both the 2025 International Mathematical Olympiad (IMO) and the International Olympiad in Informatics (IOI). (3) Large-Scale Agentic Task Synthesis Pipeline: To integrate reasoning into tool-use scenarios, we developed a novel synthesis pipeline that systematically generates training data at scale. This methodology facilitates scalable agentic post-training, yielding substantial improvements in generalization and instruction-following robustness within complex, interactive environments.

Xinping Zhao, Xinshuo Hu, Jiaxin Xu et al.

Memory embeddings are crucial for memory-augmented systems, such as OpenClaw, but their evaluation is underexplored in current text embedding benchmarks, which narrowly focus on traditional passage retrieval and fail to assess models' ability to handle long-horizon memory retrieval tasks involving fragmented, context-dependent, and temporally distant information. To address this, we introduce the Long-horizon Memory Embedding Benchmark (LMEB), a comprehensive framework that evaluates embedding models' capabilities in handling complex, long-horizon memory retrieval tasks. LMEB spans 22 datasets and 193 zero-shot retrieval tasks across 4 memory types: episodic, dialogue, semantic, and procedural, with both AI-generated and human-annotated data. These memory types differ in terms of level of abstraction and temporal dependency, capturing distinct aspects of memory retrieval that reflect the diverse challenges of the real world. We evaluate 15 widely used embedding models, ranging from hundreds of millions to ten billion parameters. The results reveal that (1) LMEB provides a reasonable level of difficulty; (2) Larger models do not always perform better; (3) LMEB and MTEB exhibit orthogonality. This suggests that the field has yet to converge on a universal model capable of excelling across all memory retrieval tasks, and that performance in traditional passage retrieval may not generalize to long-horizon memory retrieval. In summary, by providing a standardized and reproducible evaluation framework, LMEB fills a crucial gap in memory embedding evaluation, driving further advancements in text embedding for handling long-term, context-dependent memory retrieval. LMEB is available at https://github.com/KaLM-Embedding/LMEB.

Jiaxin Xu, Hung Chau, Angela Burden

Explainable AI (XAI) is critical for ensuring transparency, accountability, and trust in machine learning systems as black-box models are increasingly deployed within high-stakes domains. Among XAI methods, Shapley values are widely used for their fairness and consistency axioms. However, prevalent Shapley value approximation methods commonly rely on abstract baselines or computationally intensive calculations, which can limit their interpretability and scalability. To address such challenges, we propose Pairwise Shapley Values, a novel framework that grounds feature attributions in explicit, human-relatable comparisons between pairs of data instances proximal in feature space. Our method introduces pairwise reference selection combined with single-value imputation to deliver intuitive, model-agnostic explanations while significantly reducing computational overhead. Here, we demonstrate that Pairwise Shapley Values enhance interpretability across diverse regression and classification scenarios--including real estate pricing, polymer property prediction, and drug discovery datasets. We conclude that the proposed methods enable more transparent AI systems and advance the real-world applicability of XAI.

Jiaxin Xu, Gang Liu, Ruilan Guo et al.

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric materials. However, the field lacks a standardized workflow that encompasses prediction accuracy, uncertainty quantification, ML interpretability, and polymer synthesizability. In this study, we introduce POINT$^{2}$ (POlymer INformatics Training and Testing), a comprehensive benchmark database and protocol designed to address these critical challenges. Leveraging the existing labeled datasets and the unlabeled PI1M dataset, a collection of approximately one million virtual polymers generated via a recurrent neural network trained on the realistic polymers, we develop an ensemble of ML models, including Quantile Random Forests, Multilayer Perceptrons with dropout, Graph Neural Networks, and pretrained large language models. These models are coupled with diverse polymer representations such as Morgan, MACCS, RDKit, Topological, Atom Pair fingerprints, and graph-based descriptors to achieve property predictions, uncertainty estimations, model interpretability, and template-based polymerization synthesizability across a spectrum of properties, including gas permeability, thermal conductivity, glass transition temperature, melting temperature, fractional free volume, and density. The POINT$^{2}$ database can serve as a valuable resource for the polymer informatics community for polymer discovery and optimization.

Gang Liu, Jiaxin Xu, Tengfei Luo et al.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility.

Dongrui Wu, Jiaxin Xu, Weili Fang et al.

Physiological computing uses human physiological data as system inputs in real time. It includes, or significantly overlaps with, brain-computer interfaces, affective computing, adaptive automation, health informatics, and physiological signal based biometrics. Physiological computing increases the communication bandwidth from the user to the computer, but is also subject to various types of adversarial attacks, in which the attacker deliberately manipulates the training and/or test examples to hijack the machine learning algorithm output, leading to possible user confusion, frustration, injury, or even death. However, the vulnerability of physiological computing systems has not been paid enough attention to, and there does not exist a comprehensive review on adversarial attacks to them. This paper fills this gap, by providing a systematic review on the main research areas of physiological computing, different types of adversarial attacks and their applications to physiological computing, and the corresponding defense strategies. We hope this review will attract more research interests on the vulnerability of physiological computing systems, and more importantly, defense strategies to make them more secure.

Jiaxin Xu, Rui Wang, Vaibhav Rakheja

Our research topic is Human segmentation with static camera. This topic can be divided into three sub-tasks, which are object detection, instance identification and segmentation. These sub-tasks are three closely related subjects. The development of each subject has great impact on the other two fields. In this literature review, we will first introduce the background of human segmentation and then talk about issues related to the above three fields as well as how they interact with each other.

Xiaochen Chen, Lai Wei, Jiaxin Xu

In this paper, we use the house price data ranging from January 2004 to October 2016 to predict the average house price of November and December in 2016 for each district in Beijing, Shanghai, Guangzhou and Shenzhen. We apply Autoregressive Integrated Moving Average model to generate the baseline while LSTM networks to build prediction model. These algorithms are compared in terms of Mean Squared Error. The result shows that the LSTM model has excellent properties with respect to predict time series. Also, stateful LSTM networks and stack LSTM networks are employed to further study the improvement of accuracy of the house prediction model.