cgrambow Goto Github PK

ali

Adversarially Learned Inference

ard_gsm

Automated reaction discovery and dataset generation with the growing string method

attentivefp

automaticreactiondiscovery

Using quantum chemical computation to find important reactions without requiring human intuition.

bac

Fit bond additivity corrections

cantera

chemprop

Message Passing Neural Networks for Molecule Property Prediction

datadrivenestimator

A package of major data driven estimators for thermochemistry and kinetics

dcgan-tensorflow

A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

densenet_reconstruction

Physics-informed deep learning of a non-linear inverse problem

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

expressivegans

go

learn134k

mol

Wrapper around RDKit and Open Babel to enhance their functionalities and enable simple interconversion

moleculargsm

code for single-ended and double-ended molecular GSM

nlp

Practicing NLP

ochem_predict_nn

parseprime

Parse the PrIMe database into RMG format

propred

Data and machine learning - driven protein secondary and tertiary structure prediction software.

q2t

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).

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

seminar

species2thermo

Convert an RMG species dictionary to quantum chemistry input and parse quantum chemistry output

textgenrnn

Easily train your own text-generating neural network of any size and complexity on any text dataset with a few lines of code.