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.
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.
no code implementations • 26 Dec 2022 • Rıza Özçelik, Derek van Tilborg, José Jiménez-Luna, Francesca Grisoni
Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e. g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules $\textit{de novo}$.
no code implementations • 1 Jul 2020 • José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties.