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atom

:atom: The hackable text editor

beto-api

An API for user interaction with BETO data. Will include database building, querying, visualization, summarization, and model building as well as backend APIs for data augmentation such as hand labelling.

fastrods

Go Implementation of Hardrod Monte Carlo Model

guacamol

Benchmarks for generative chemistry

mat2vec

Supplementary Materials for Tshitoyan et al. "Unsupervised word embeddings capture latent knowledge from materials science literature", Nature (2019).

organic

Code repo for optimizing distributions of molecules.

peptoid-tools

Python library for creating peptoid structures (bilayers, alternating polymers, carbon chains) in .pdb format and packing them (sheets, tubes)

transvae

A Transformer Based VAE Architecture for De Novo Molecular Design

twostagevae

uw_data_mining_copy

Repository for chemical data extraction from literature corpora

uwdirect

Course files for DIRECT

vagrant_en

A 3D equivariant graph-to-string translation VAE for de novo molecular design