| Scienceagentbench: Toward rigorous assessment of language agents for data-driven scientific discovery Z Chen, S Chen, Y Ning, Q Zhang, B Wang, B Yu, Y Li, Z Liao, C Wei, Z Lu, ... arXiv preprint arXiv:2410.05080, 2024 | 113* | 2024 |
| GraphVAMPnets for uncovering slow collective variables of self-assembly dynamics B Liu, M Xue, Y Qiu, KA Konovalov, MS O’Connor, X Huang The Journal of Chemical Physics 159 (9), 2023 | 33 | 2023 |
| An efficient path classification algorithm based on variational autoencoder to identify metastable path channels for complex conformational changes Y Qiu, MS O’Connor, M Xue, B Liu, X Huang Journal of chemical theory and computation 19 (14), 4728-4742, 2023 | 24 | 2023 |
| FeatureDock for protein-ligand docking guided by physicochemical feature-based local environment learning using transformer M Xue, B Liu, S Cao, X Huang npj Drug Discovery 2 (1), 4, 2025 | 13 | 2025 |
| Memory kernel minimization-based neural networks for discovering slow collective variables of biomolecular dynamics B Liu, S Cao, JG Boysen, M Xue, X Huang Nature Computational Science, 1-10, 2025 | 4 | 2025 |
| AutoSDT: Scaling Data-Driven Discovery Tasks Toward Open Co-Scientists Y Li, HN Moussa, Z Chen, S Chen, B Yu, M Xue, B Burns, TY Chiu, V Dey, ... arXiv preprint arXiv:2506.08140, 2025 | 3 | 2025 |
| ChemPLAN-Net: A deep learning framework to find novel inhibitor fragments for proteins MA Suarez Vasquez, M Xue, JH Lam, EC Goonetilleke, X Gao, X Huang bioRxiv, 2021.08. 08.455375, 2021 | 1 | 2021 |
| ScholarEval: Research Idea Evaluation Grounded in Literature HN Moussa, PQ Da Silva, D Adu-Ampratwum, A East, Z Lu, N Puccetti, ... arXiv preprint arXiv:2510.16234, 2025 | | 2025 |
| Machine Learning in Chemistry: A Data Centred, Hands-on Introductory Machine Learning Course for Undergraduate Students M Xue, B Liu, X Huang | | 2025 |
| Feature-Based Deep Learning Approaches to Facilitate Drug Discovery M Xue The University of Wisconsin-Madison, 2025 | | 2025 |
