7 citations · 13 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Curr…
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…