oriondollar
Machine learning PhD student at the University of Washington ~ molecular data scientist, computational chemist, simulator ~
University of WashingtonSeattle, WA
Pinned Repositories
cnns4qspr
A package for creating rich, equivariant, structural and chemical features from protein structure data.
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).
TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design
vagrant_en
A 3D equivariant graph-to-string translation VAE for de novo molecular design
BETO_NLP
Repo for working on the NLP project and will try to keep it neat.
oriondollar's Repositories
oriondollar/TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design
oriondollar/fastrods
Go Implementation of Hardrod Monte Carlo Model
oriondollar/vagrant_en
A 3D equivariant graph-to-string translation VAE for de novo molecular design
oriondollar/atom
:atom: The hackable text editor
oriondollar/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.
oriondollar/guacamol
Benchmarks for generative chemistry
oriondollar/mat2vec
Supplementary Materials for Tshitoyan et al. "Unsupervised word embeddings capture latent knowledge from materials science literature", Nature (2019).
oriondollar/ORGANIC
Code repo for optimizing distributions of molecules.
oriondollar/peptoid-tools
Python library for creating peptoid structures (bilayers, alternating polymers, carbon chains) in .pdb format and packing them (sheets, tubes)
oriondollar/TwoStageVAE
oriondollar/uw_data_mining_copy
Repository for chemical data extraction from literature corpora
oriondollar/uwdirect
Course files for DIRECT