isayev
Connecting artificial intelligence (AI) with chemical sciences.
Carnegie Mellon UniversityPittsburgh, PA
Pinned Repositories
ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
awesome-machine-learning
A curated list of awesome Machine Learning frameworks, libraries and software.
COMP6
COMP6 Benchmark dataset for ML potentials
LearnDataScience
Open Content for self-directed learning in data science
rdkit_tutorial_cmu9860
ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
isayev's Repositories
isayev/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
isayev/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
isayev/ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
isayev/COMP6
COMP6 Benchmark dataset for ML potentials
isayev/ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
isayev/awesome-machine-learning
A curated list of awesome Machine Learning frameworks, libraries and software.
isayev/LearnDataScience
Open Content for self-directed learning in data science
isayev/rdkit_tutorial_cmu9860
isayev/aimnet-model-zoo
isayev/benchmarking_platform
isayev/covid-in-vitro-screening-data
Experimental screen of COVID inhibitors with SMILES strings and ChEMBL ids
isayev/dat
real-time replication and versioning for data sets.
isayev/flask-materials
Materials Design Apps with Python and Flask
isayev/metvurst
meteorological visualisation utilities using R for science and teaching
isayev/pandas-cookbook
Recipes for using Python's pandas library
isayev/parallel_ml_tutorial
Tutorial on scikit-learn and IPython for parallel machine learning
isayev/planout
PlanOut is a library and interpreter for designing online experiments.
isayev/pychem
Automatically exported from code.google.com/p/pychem
isayev/pymatgen
Python materials analysis library powering the Materials Project
isayev/Semantic-UI
Semantic empowers designers and developers by creating a shared vocabulary for UI.
isayev/shoestrap
A highly customizable Bootstrap 3 theme for WordPress
isayev/sirms
Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors
isayev/sklearn_pycon2014
Repository containing files for my PyCon 2014 scikit-learn tutorial.
isayev/torchani
Accurate Neural Network Potential on PyTorch