Convolutional neural networks for the design and analysis of non fullerene acceptors

The molecular generation and prediction models are built with Pytorch (v1.1) and tested on NVIDIA 1080Ti.

Reference

[1] Gehring, J.; Auli, M.; Grangier, D.; Yarats, D.; Dauphin, Y. N. Convolutional Sequence to Sequence Learning. 2017. [Paper] [Code]

[2] Bai, S.; Kolter, J. Z.; Koltun, V. An Empirical Evaluation of Generic Convolutional and Recurrent Networks for Sequence Modeling. 2018. [Paper] [Code]

[3] Lopez S A, Sanchez-Lengeling B, de Goes Soares J, et al. Design principles and top non-fullerene acceptor candidates for organic photovoltaics[J]. Joule, 2017, 1(4): 857-870. [Paper] [Code]