Home

Awesome

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network

This repository contains the data and codes of the paper:

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017) PDF

Updated Version

We have updated our reaction predictor model and improved the results (shown in the table 1). The new github repo link is here: https://github.com/connorcoley/rexgen_direct. We suggest you to use the updated repo because it is written in tensorflow version 1.3.0 (rather than 0.12.0).

<img src="https://github.com/wengong-jin/nips17-rexgen/blob/master/result.png" width="800">

Data

Codes

Training and testing codes are in respective repositories:

Sample usage are provided in USPTO/README.md, which also applies to USPTO-15K. We used tensorflow-0.12.1 for development:

https://storage.googleapis.com/tensorflow/linux/gpu/tensorflow_gpu-0.12.1-cp27-none-linux_x86_64.whl

Contributors

Wengong Jin (wengong@csail.mit.edu)

Connor W. Coley (ccoley@mit.edu)