131 citations · 179 across the 26 of their papers we have counts for
5 papers · 1 filter
On the Selectivity of Generative Models in Structure-Based Drug Design
Ella Miray Rajaonson, Jungyoon Lee, William Chau +5
Designing small-molecule drugs that selectively bind to a target protein while avoiding unintended interactions with other proteins is essential for reducing side effects that cont…
Scaling Density Functional Theory with Gaussian Splatting
Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan +3
Density functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science. However, many…
A Call to Lagrangian Action: Learning Population Mechanics from Temporal Snapshots
Vincent Guan, Lazar Atanackovic, Kirill Neklyudov
The population dynamics of molecules, cells, and organisms are governed by a number of unknown forces. In the last decade, population dynamics have predominantly been modeled with…
General Multimodal Protein Design Enables DNA-Encoding of Chemistry
Jarrid Rector-Brooks, Théophile Lambert, Marta Skreta +15
Evolution is an extraordinary engine for enzymatic diversity, yet the chemistry it has explored remains a narrow slice of what DNA can encode. Deep generative models can design new…
Discrete Feynman-Kac Correctors
Mohsin Hasan, Viktor Ohanesian, Artem Gazizov +5
Discrete diffusion models have recently emerged as a promising alternative to the autoregressive approach for generating discrete sequences. Sample generation via gradual denoising…