Yu Shi is currently a researcher at Zhongguancun Academy. His research focuses on multimodal scientific foundation models and high-performance machine learning systems. He specializes in joint pretraining of machine learning force fields and structure generation, and multimodal integration with large language models. Additionally, he has long been dedicated to addressing performance bottlenecks in machine learning systems, including low-precision and distributed training strategies, as well as GPU operator design. His work has been published in top-tier machine learning conferences and natural science journals. He has also delivered lectures on Advanced Machine Learning at institutions such as the Institute of Computing Technology, Chinese Academy of Sciences (ICT-CAS), and Tsinghua University. Moreover, he is a long-term contributor to open-source machine learning tools like LightGBM.
Education
Master's Degree
Institute of Interdisciplinary Information Sciences, Tsinghua University
Bachelor of Computer Science
Shanghai Jiao Tong University
Publications
Predicting equilibrium distributions for molecular systems with deep learning
Nature Machine Intelligence2024140 citations
Mattersim: A deep learning atomistic model across elements, temperatures and pressures
arXiv preprint202497 citations
Benchmarking graphormer on large-scale molecular modeling datasets
arXiv preprint202288 citations
Gradient boosting with piece-wise linear regression trees
International Joint Conferences on Artificial Intelligence201875 citations
The impact of large language models on scientific discovery: a preliminary study using gpt-4
arXiv preprint202370 citations
LightGBM: Light gradient boosting machine
R package version202262 citations
Scalable emulation of protein equilibrium ensembles with generative deep learning
Science202548 citations
Quantized training of gradient boosting decision trees
Advances in neural information processing systems202233 citations
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph‐Based Deep Learning
Advanced Science20248 citations
Naturelm: Deciphering the language of nature for scientific discovery
arXiv e-prints20257 citations
Physical consistency bridges heterogeneous data in molecular multi-task learning
Advances in Neural Information Processing Systems20242 citations
E2Former: A Linear-time Efficient and Equivariant Transformer for Scalable Molecular Modeling