Natalie Maus's Projects
An implementation of the DeepMind's AlphaFold based on PyTorch for research
Bayesian optimization in PyTorch
lolbo with added constraints using SCBO
Uses TuRBO on top of lightdock to improve optimization of protein-ligand configuration
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
Bayesian optimisation library developped by Huawei Noah's Ark Library
Hierarchical Generation of Molecular Graphs using Structural Motifs
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Config files for my GitHub profile.
Noah Research
Plausible BO project
Official release of the ProGen models
Optimize AA seqs with desired folded 3D structure
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
NMT based SMILES to IUPAC Translator
run temp
Random text generator built with PyTorch
Train VAE on sequence data (molecules, amino acid sequences, etc)