163 citations · 317 across the 9 of their papers we have counts for
4 papers · 1 filter
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design
Xinze Li, Penglei Wang, Tianfan Fu +4
Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches…
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
Wenhao Gao, Rocío Mercado, Connor W. Coley
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic p…
Differentiable Scaffolding Tree for Molecular Optimization
Tianfan Fu, Wenhao Gao, Cao Xiao +3
The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug d…
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
Kexin Huang, Tianfan Fu, Wenhao Gao +7
Therapeutics machine learning is an emerging field with incredible opportunities for innovatiaon and impact. However, advancement in this field requires formulation of meaningful l…