292 citations
3 papers
physics.chem-ph2022★ 26 cited
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
physics.chem-ph2022★ 292 cited
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
physics.chem-ph2022★ 3 cited
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
Thomas Weymuth, Markus Reiher
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and co…