Steven Kearnes's Projects
Caffe: a fast framework for deep learning. For the most recent version checkout the dev branch. For the latest stable release checkout the master branch.
GitHub Action to add "Open In Colab" Badges to Jupyter Notebooks
ROCS-Derived Features for Virtual Screening
Conda build recipe for the rdkit
build and test recipes for conda
Deep-learning models for Drug Discovery and Quantum Chemistry
PubChem CIDs for DUD-E compounds
Flowchem is a python library to automated flow chemistry experiments.
Apply to FNK0052
[maintainer wanted] generates a web form gui from a grpc specification
(Hidden) Markov models for Biomolecular Dynamics
Generate maximum unbiased validation (MUV) datasets for virtual screening
Convolutional nets which can take molecular graphs of arbitrary size as input.
Official data repository for the Open Reaction Database
Schema for the Open Reaction Database initiative, based in part on survey of importance (https://bit.ly/2H3eScY)
osprey is the plumbing for machine learning hyperparameter optimization.
Protobuf WebUI viewer and editor
Protobuf to JSON-Schema compiler
Utilities for interacting with PubChem
Single blogging theme for Pelican blogs
A Machine Learning library based on Theano
The official sources for the RDKit library
Utilities for working with the RDKit
Predicting reaction performance using machine learning
scikit-learn: machine learning in Python