no code implementations • 5 Jun 2023 • Alex M. Tseng, Nathaniel Diamant, Tommaso Biancalani, Gabriele Scalia
Diffusion models have achieved state-of-the-art performance in generating many different kinds of data, including images, text, and videos.
1 code implementation • 30 May 2023 • Colin A. Grambow, Hayley Weir, Nathaniel L. Diamant, Alex M. Tseng, Tommaso Biancalani, Gabriele Scalia, Kangway V. Chuang
Macrocyclic peptides are an emerging therapeutic modality, yet computational approaches for accurately sampling their diverse 3D ensembles remain challenging due to their conformational diversity and geometric constraints.
1 code implementation • 7 Feb 2023 • Alex M. Tseng, Nathaniel Diamant, Tommaso Biancalani, Gabriele Scalia
Our framework for graph diffusion can have a large impact on the interpretable conditional generation of graphs, including the generation of drug-like molecules with desired properties in a way which is informed by experimental evidence.
1 code implementation • 25 Jan 2023 • Nathaniel Diamant, Alex M. Tseng, Kangway V. Chuang, Tommaso Biancalani, Gabriele Scalia
However, one of the main limitations of existing methods is their large output space, which limits generation scalability and hinders accurate modeling of the underlying distribution.
1 code implementation • 21 Dec 2022 • Alex M. Tseng, Max Shen, Tommaso Biancalani, Gabriele Scalia
We highlight several advantages of branched diffusion models over the current state-of-the-art methods for class-conditional diffusion, including extension to novel classes in a continual-learning setting, a more sophisticated form of analogy-based conditional generation (i. e. transmutation), and a novel interpretability into the generation process.