Portrait of Chang Liu

Chang Liu

Senior Researcher

News & features

Microsoft Research Podcast - Abstracts hero with a microphone icon
Microsoft Research Podcast

| Chang Liu and Gretchen Huizinga

Senior Researcher Chang Liu discusses M-OFDFT, a variation of orbital-free density functional theory (OFDFT) that leverages deep learning to help identify molecular properties in a way that minimizes the tradeoff between accuracy and efficiency.

A schematic diagram illustrating the goal of Distributional Graphormer (DiG). A molecular system is represented by a basic descriptor D, such as the amino acid sequence for a protein. DiG transforms D into a structural ensemble S, which consists of multiple possible conformations and their probabilities. S is expected to follow the equilibrium distribution of the molecular system. A legend shows a example of D and S for Adenylate kinase protein.
Microsoft Research Blog

| Shuxin Zheng, Chang Liu, Yu Shi, Ziheng Lu, Fusong Ju, Jianwei Zhu, Hongxia Hao, Peiran Jin, Frank Noé, Haiguang Liu, and Tie-Yan Liu

Distributional Graphormer, Microsoft’s new deep learning framework for predicting the equilibrium distribution of molecular structures, can generate realistic and diverse molecular structures with high efficiency and low cost.