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.
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.
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.
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.