1 code implementation • NeurIPS 2023 • Pedro O. Pinheiro, Joshua Rackers, Joseph Kleinhenz, Michael Maser, Omar Mahmood, Andrew Martin Watkins, Stephen Ra, Vishnu Sresht, Saeed Saremi
We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids.
no code implementations • 23 May 2019 • Omar Mahmood, José Miguel Hernández-Lobato
Carrying out global optimisation is difficult as optimisers are likely to follow gradients into regions of the latent space that the model has not been exposed to during training; samples generated from these regions are likely to be too dissimilar to the training data to be useful.
1 code implementation • 31 Mar 2019 • Elman Mansimov, Omar Mahmood, Seokho Kang, Kyunghyun Cho
Conventional conformation generation methods minimize hand-designed molecular force field energy functions that are often not well correlated with the true energy function of a molecule observed in nature.