Haichen Wang

Jonathan Schmidt, Haichen Wang, Georg Schmidt et al.

Garnets, known since the early stages of human civilization, have found important applications in modern technologies including magnetorestriction, spintronics, lithium batteries, etc. The overwhelming majority of experimentally known garnets are oxides, while explorations (experimental or theoretical) for the rest of the chemical space have been limited in scope. A key issue is that the garnet structure has a large primitive unit cell, requiring an enormous amount of computational resources. To perform a comprehensive search of the complete chemical space for new garnets,we combine recent progress in graph neural networks with high-throughput calculations. We apply the machine learning model to identify the potential (meta-)stable garnet systems before systematic density-functional calculations to validate the predictions. In this way, we discover more than 600 ternary garnets with distances to the convex hull below 100~meV/atom with a variety of physical and chemical properties. This includes sulfide, nitride and halide garnets. For these, we analyze the electronic structure and discuss the connection between the value of the electronic band gap and charge balance.

Eli Gendreau-Distler, Joshua Ho, Dongwon Kim et al.

We present a proof-of-principle study demonstrating the use of large language model (LLM) agents to automate a representative high energy physics (HEP) analysis. Using the Higgs boson diphoton cross-section measurement as a case study with ATLAS Open Data, we design a hybrid system that combines an LLM-based supervisor-coder agent with the Snakemake workflow manager. In this architecture, the workflow manager enforces reproducibility and determinism, while the agent autonomously generates, executes, and iteratively corrects analysis code in response to user instructions. We define quantitative evaluation metrics including success rate, error distribution, costs per specific task, and average number of API calls, to assess agent performance across multi-stage workflows. To characterize variability across architectures, we benchmark a representative selection of state-of-the-art LLMs spanning the Gemini and GPT-5 series, the Claude family, and leading open-weight models. While the workflow manager ensures deterministic execution of all analysis steps, the final outputs still show stochastic variation. Although we set the temperature to zero, other sampling parameters (e.g., top-p, top-k) remained at their defaults, and some reasoning-oriented models internally adjust these settings. Consequently, the models do not produce fully deterministic results. This study establishes the first LLM-agent-driven automated data-analysis framework in HEP, enabling systematic benchmarking of model capabilities, stability, and limitations in real-world scientific computing environments. The baseline code used in this work is available at https://huggingface.co/HWresearch/LLM4HEP. This work was accepted as a poster at the Machine Learning and the Physical Sciences (ML4PS) workshop at NeurIPS 2025. The initial submission was made on August 30, 2025.

Haichen Wang, Liu Yang, Xinyuan Zhang et al.

Passenger demand forecasting helps optimize vehicle scheduling, thereby improving urban efficiency. Recently, attention-based methods have been used to adequately capture the dynamic nature of spatio-temporal data. However, existing methods that rely on heuristic masking strategies cannot fully adapt to the complex spatio-temporal correlations, hindering the model from focusing on the right context. These works also overlook the high-level correlations that exist in the real world. Effectively integrating these high-level correlations with the original correlations is crucial. To fill this gap, we propose the Aggregation Differential Transformer (ADFormer), which offers new insights to demand forecasting promotion. Specifically, we utilize Differential Attention to capture the original spatial correlations and achieve attention denoising. Meanwhile, we design distinct aggregation strategies based on the nature of space and time. Then, the original correlations are unified with the high-level correlations, enabling the model to capture holistic spatio-temporal relations. Experiments conducted on taxi and bike datasets confirm the effectiveness and efficiency of our model, demonstrating its practical value. The code is available at https://github.com/decisionintelligence/ADFormer.

Shuchao Pang, Zhigang Lu, Haichen Wang et al.

Differential privacy (DP) is the de facto privacy standard against privacy leakage attacks, including many recently discovered ones against large language models (LLMs). However, we discovered that LLMs could reconstruct the altered/removed privacy from given DP-sanitized prompts. We propose two attacks (black-box and white-box) based on the accessibility to LLMs and show that LLMs could connect the pair of DP-sanitized text and the corresponding private training data of LLMs by giving sample text pairs as instructions (in the black-box attacks) or fine-tuning data (in the white-box attacks). To illustrate our findings, we conduct comprehensive experiments on modern LLMs (e.g., LLaMA-2, LLaMA-3, ChatGPT-3.5, ChatGPT-4, ChatGPT-4o, Claude-3, Claude-3.5, OPT, GPT-Neo, GPT-J, Gemma-2, and Pythia) using commonly used datasets (such as WikiMIA, Pile-CC, and Pile-Wiki) against both word-level and sentence-level DP. The experimental results show promising recovery rates, e.g., the black-box attacks against the word-level DP over WikiMIA dataset gave 72.18% on LLaMA-2 (70B), 82.39% on LLaMA-3 (70B), 75.35% on Gemma-2, 91.2% on ChatGPT-4o, and 94.01% on Claude-3.5 (Sonnet). More urgently, this study indicates that these well-known LLMs have emerged as a new security risk for existing DP text sanitization approaches in the current environment.

Joshua Ho, Benjamin Ryan Roberts, Shuo Han et al.

We introduce a foundation model for event classification in high-energy physics, built on a Graph Neural Network architecture and trained on 120 million simulated proton-proton collision events spanning 12 distinct physics processes. The model is pretrained to learn a general and robust representation of collision data using challenging multiclass and multilabel classification tasks. Its performance is evaluated across five event classification tasks, which include both physics processes used during pretraining and new processes not encountered during pretraining. Fine-tuning the pretrained model significantly improves classification performance, particularly in scenarios with limited training data, demonstrating gains in both accuracy and computational efficiency. To investigate the underlying mechanisms behind these performance improvements, we employ a representational similarity evaluation framework based on Centered Kernel Alignment. This analysis reveals notable differences in the learned representations of fine-tuned pretrained models compared to baseline models trained from scratch.