7 citations · 13 across the 5 of their papers we have counts for
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cs.LG2026
Ensemble-Conditioned Molecular Design
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Molecular design is typically approached as a problem of finding molecules which can adopt a single bioactive conformation. In reality, molecules occupy a distribution over conform…
stat.ML2026
Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
Selma Moqvist, Richard Beckmann, Ross Irwin +2
Most 3D properties relevant to molecular design, including free energies and shape descriptors, are over the Boltzmann distribution over 3D configurations o…