28 citations · 50 across the 10 of their papers we have counts for
3 papers · 1 filter
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…
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
R. A. Vargas-Hernández, K. Jorner, R. Pollice +1
Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model stil…
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Gary Tom +5
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the mos…