35 citations · 72 across the 5 of their papers we have counts for
10 papers
A Scientific Reasoning Model for Organic Synthesis Procedure Generation
Guoqing Liu, Junren Li, Zihan Zhao +7
Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challe…
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…
Improved motif-scaffolding with SE(3) flow matching
Jason Yim, Andrew Campbell, Emile Mathieu +9
Protein design often begins with the knowledge of a desired function from a motif which motif-scaffolding aims to construct a functional protein around. Recently, generative models…
Fast protein backbone generation with SE(3) flow matching
Jason Yim, Andrew Campbell, Andrew Y. K. Foong +8
We present FrameFlow, a method for fast protein backbone generation using SE(3) flow matching. Specifically, we adapt FrameDiff, a state-of-the-art diffusion model, to the flow-mat…
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Ilia Igashov, Hannes Stärk, Clément Vignac +5
Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fra…
Multivariate Time Series Forecasting with Latent Graph Inference
Victor Garcia Satorras, Syama Sundar Rangapuram, Tim Januschowski
This paper introduces a new approach for Multivariate Time Series forecasting that jointly infers and leverages relations among time series. Its modularity allows it to be integrat…