2 citations · 2 across the 2 of their papers we have counts for
2 papers
cs.LG2026
Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
Luca Schaufelberger, Aline Hartgers, Kjell Jorner
Cyclic molecules are ubiquitous across applications in chemistry and biology. Their restricted conformational flexibility provides structural pre-organization that is key to their…
cs.LG2024★ 2 cited
ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models
Aline Hartgers, Ramil Nugmanov, Kostiantyn Chernichenko +1
Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks. The vast majorit…