191 citations · 1.1k across the 63 of their papers we have counts for
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pyscreener: A Python Wrapper for Computational Docking Software
David E. Graff, Connor W. Coley
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface…
Bringing Atomistic Deep Learning to Prime Time
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar +2
Artificial intelligence has not yet revolutionized the design of materials and molecules. In this perspective, we identify four barriers preventing the integration of atomistic dee…
Scalable Geometric Deep Learning on Molecular Graphs
Nathan C. Frey, Siddharth Samsi, Joseph McDonald +3
Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottleneck…
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…
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…