4 papers
FlexiFlow: decomposable flow matching for generation of flexible molecular ensemble
Riccardo Tedoldi, Ola Engkvist, Patrick Bryant +3
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo desig…
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design
Hampus Gummesson Svensson, Ola Engkvist, Jon Paul Janet +2
In many real-world applications, evaluating the quality of instances is costly and time-consuming, e.g., human feedback and physics simulations, in contrast to proposing new instan…
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…