191 citations · 1.1k across the 63 of their papers we have counts for
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Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox +20
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabi…
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
Wenhao Gao, Priyanka Raghavan, Ron Shprints +1
A synthetic method's substrate tolerance and generality are often showcased in a "substrate scope" table. However, substrate selection exhibits a frequently discussed publication b…
Machine learning-guided computational screening of new bio-orthogonal click reactions
Thijs Stuyver, Connor Coley
Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only…
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
Thijs Stuyver, Kjell Jorner, Connor Coley
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify pr…
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
Keir Adams, Connor W. Coley
Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures comp…
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability and interpretability
Thijs Stuyver, Connor W. Coley
There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generaliz…