Improved motif-scaffolding with SE(3) flow matching

1 code implementation • 8 Jan 2024 • Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, José Jiménez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noé, Regina Barzilay, Tommi S. Jaakkola

The first is motif amortization, in which FrameFlow is trained with the motif as input using a data augmentation strategy.

Data Augmentation Protein Design

MatterGen: a generative model for inorganic materials design

no code implementations • 6 Dec 2023 • Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Sasha Shysheya, Jonathan Crabbé, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Ryota Tomioka, Tian Xie

We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset.

Retro-fallback: retrosynthetic planning in an uncertain world

1 code implementation • 13 Oct 2023 • Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Marwin Segler, José Miguel Hernández-Lobato

Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules.

Retrosynthesis

Fast protein backbone generation with SE(3) flow matching

1 code implementation • 8 Oct 2023 • Jason Yim, Andrew Campbell, Andrew Y. K. Foong, Michael Gastegger, José Jiménez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Regina Barzilay, Tommi Jaakkola, Frank Noé

We present FrameFlow, a method for fast protein backbone generation using SE(3) flow matching.

Protein Design