191 citations · 457 across the 15 of their papers we have counts for
17 papers
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Zhengkai Tu, Connor W. Coley
Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natu…
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
Keir Adams, Lagnajit Pattanaik, Connor W. Coley
Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D c…
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley +4
Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several d…
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction
Hangrui Bi, Hengyi Wang, Chence Shi +3
Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction pr…
BioNavi-NP: Biosynthesis Navigator for Natural Products
Shuangjia Zheng, Tao Zeng, Chengtao Li +4
Nature, a synthetic master, creates more than 300,000 natural products (NPs) which are the major constituents of FDA-proved drugs owing to the vast chemical space of NPs. To date,…
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…