3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction

2 code implementations • 6 Mar 2023 • Jiaqi Guan, Wesley Wei Qian, Xingang Peng, Yufeng Su, Jian Peng, Jianzhu Ma

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}.

Neural Energy Minimization for Molecular Conformation Optimization

no code implementations • ICLR 2022 • Jiaqi Guan, Wesley Wei Qian, Qiang Liu, Wei-Ying Ma, Jianzhu Ma, Jian Peng

Assuming different forms of the underlying potential energy function, we can not only reinterpret and unify many of the existing models but also derive new variants of SE(3)-equivariant neural networks in a principled manner.

Evaluating Attribution for Graph Neural Networks

1 code implementation • NeurIPS 2020 • Benjamin Sanchez-Lengeling, Jennifer Wei, Brian Lee, Emily Reif, Peter Wang, Wesley Wei Qian, Kevin McCloskey, Lucy Colwell , Alexander Wiltschko

Interpretability of machine learning models is critical to scientific understanding, AI safety, as well as debugging.

Benchmarking