3 papers
cs.LG2025
Unified all-atom molecule generation with neural fields
Matthieu Kirchmeyer, Pedro O. Pinheiro, Emma Willett +7
Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBin…
q-bio.BM2025
Conformation-Aware Structure Prediction of Antigen-Recognizing Immune Proteins
Frédéric A. Dreyer, Jan Ludwiczak, Karolis Martinkus +8
We introduce Ibex, a pan-immunoglobulin structure prediction model that achieves state-of-the-art accuracy in modeling the variable domains of antibodies, nanobodies, and T-cell re…
cs.LG2024
Generalizing to any diverse distribution: uniformity, gentle finetuning and rebalancing
Andreas Loukas, Karolis Martinkus, Ed Wagstaff +1
As training datasets grow larger, we aspire to develop models that generalize well to any diverse test distribution, even if the latter deviates significantly from the training dat…