ci9b01145_si_001.pdf (2.73 MB)
libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning Applications
journal contribution
posted on 2020-02-26, 13:08 authored by Jocelyn Sunseri, David R. KoesWe
describe libmolgrid, a general-purpose
library for representing three-dimensional molecules using multidimensional
arrays of voxelized molecular data. libmolgrid provides functionality for sampling batches of data suited to machine
learning workflows, and it also supports temporal and spatial recurrences
over that data to facilitate work with convolutional and recurrent
neural networks. It was designed for seamless integration with popular
deep learning frameworks and features optimized performance by leveraging
graphics processing units (GPUs). libmolgrid is a free and open source project (GPLv2) that aims to democratize
grid-based modeling in computational chemistry.