Pinned Repositories
ALI
Adversarially Learned Inference
ard_gsm
Automated reaction discovery and dataset generation with the growing string method
AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
bac
Fit bond additivity corrections
chemprop
Message Passing Neural Networks for Molecule Property Prediction
densenet_reconstruction
Physics-informed deep learning of a non-linear inverse problem
reacdiff
Learning reaction models in reaction-diffusion systems
RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
textgenrnn
Easily train your own text-generating neural network of any size and complexity on any text dataset with a few lines of code.
cgrambow's Repositories
cgrambow/AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
cgrambow/ard_gsm
Automated reaction discovery and dataset generation with the growing string method
cgrambow/chemprop
Message Passing Neural Networks for Molecule Property Prediction
cgrambow/densenet_reconstruction
Physics-informed deep learning of a non-linear inverse problem
cgrambow/reacdiff
Learning reaction models in reaction-diffusion systems
cgrambow/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
cgrambow/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
cgrambow/textgenrnn
Easily train your own text-generating neural network of any size and complexity on any text dataset with a few lines of code.
cgrambow/ALI
Adversarially Learned Inference
cgrambow/bac
Fit bond additivity corrections
cgrambow/go
cgrambow/AttentiveFP
cgrambow/cantera
cgrambow/DataDrivenEstimator
A package of major data driven estimators for thermochemistry and kinetics
cgrambow/DCGAN-tensorflow
A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
cgrambow/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
cgrambow/descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
cgrambow/expressiveGANs
cgrambow/learn134k
cgrambow/mol
Wrapper around RDKit and Open Babel to enhance their functionalities and enable simple interconversion
cgrambow/molecularGSM
code for single-ended and double-ended molecular GSM
cgrambow/nlp
Practicing NLP
cgrambow/ochem_predict_nn
cgrambow/parsePrIMe
Parse the PrIMe database into RMG format
cgrambow/propred
Data and machine learning - driven protein secondary and tertiary structure prediction software.
cgrambow/q2t
cgrambow/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
cgrambow/seminar
cgrambow/species2thermo
Convert an RMG species dictionary to quantum chemistry input and parse quantum chemistry output