3 citations · 5 across the 10 of their papers we have counts for
3 papers · 1 filter
JAMUN: Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles
Ameya Daigavane, Bodhi P. Vani, Darcy Davidson +3
Conformational ensembles of protein structures are immensely important both for understanding protein function and drug discovery in novel modalities such as cryptic pockets. Curre…
NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries
Ewa M. Nowara, Pedro O. Pinheiro, Sai Pooja Mahajan +4
We present NEBULA, the first latent 3D generative model for scalable generation of large molecular libraries around a seed compound of interest. Such libraries are crucial for scie…
Structure-based drug design by denoising voxel grids
Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood +2
We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverage…