3 papers
cs.LG2026
Bridging Chemists and AI: An Expert-Augmented Framework for Interpretable Route Evaluation
Yujia Guo, Mikhail Kabeshov, Tat Hong Duong Le +6
Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts fe…
q-bio.BM2024
PepINVENT: Generative peptide design beyond the natural amino acids
Gökçe Geylan, Jon Paul Janet, Alessandro Tibo +7
Peptides play a crucial role in the drug design and discovery whether as a therapeutic modality or a delivery agent. Non-natural amino acids (NNAAs) have been used to enhance the p…
cs.DC2024
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation
Thomas Löhr, Michele Assante, Michael Dodds +5
Many computational chemistry and molecular simulation workflows can be expressed as graphs. This abstraction is useful to modularize and potentially reuse existing components, as w…