383 citations · 768 across the 9 of their papers we have counts for
3 papers · 1 filter
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library
Alston Lo, Robert Pollice, AkshatKumar Nigam +3
String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted in…
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…
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…