Retrosynthetic reaction prediction using neural sequence-to-sequence models

no code implementations • 6 Jun 2017 • Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, Vijay Pande

We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem.

Machine Translation Translation

SentRNA: Improving computational RNA design by incorporating a prior of human design strategies

no code implementations • 8 Mar 2018 • Jade Shi, Rhiju Das, Vijay S. Pande

Here we present a novel approach to the RNA design problem, SentRNA, a design agent consisting of a fully-connected neural network trained end-to-end using human-designed RNA sequences.