Abstract Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric …
The introduction of AlphaFold 21 has spurred a revolution in modelling the structure of proteins and their interactions, enabling a huge range of applications in protein modelling …
Deep-learning methods have revolutionized protein structure prediction and design but are presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …
Deep generative models have unlocked another profound realm of human creativity. By capturing and generalizing patterns within data, we have entered the epoch of all …
We propose a simple, efficient, yet powerful framework for dense visual predictions based on the conditional diffusion pipeline. Our approach follows a" noise-to-map" generative …
The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over …
S Chen, G Daras, A Dimakis - International Conference on …, 2023 - proceedings.mlr.press
We develop a framework for non-asymptotic analysis of deterministic samplers used for diffusion generative modeling. Several recent works have analyzed stochastic samplers …
R Buller, S Lutz, RJ Kazlauskas, R Snajdrova… - Science, 2023 - science.org
Biocatalysis harnesses enzymes to make valuable products. This green technology is used in countless applications from bench scale to industrial production and allows practitioners …