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arxiv-sanity-preserver

Web interface for browsing, search and filtering recent arxiv submissions

asaalshehr.github.io

awesome-courses

:books: List of awesome university courses for learning Computer Science!

bert-relation-extraction

PyTorch implementation for "Matching the Blanks: Distributional Similarity for Relation Learning" paper

camd

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

chatgpt-prompt-genius

Multi-purpose ChatGPT Chrome Extension

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chempropuncertaintyquantification

Message Passing Neural Networks for Molecule Property Prediction

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

clandp

Force field for ionic liquids.

clandpol

Polarisable force field for ionic liquids

conditional-molecular-design-ssvae

coulomb-matrix

A tool to generate Coulomb matrices from molecules formatted in SMILES.

coulomb_matrix

A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.

digitizing-data

@KAUST

disentanglement_lib

disentanglement_lib is an open-source library for research on learning disentangled representations.

docs

TensorFlow documentation

evidential-deep-learning

Learn fast, scalable, and calibrated measures of uncertainty using neural networks!

fftool

Tool to build force field input files for molecular simulation.

flexible-jekyll

Flexible-Jekyll is a simple and clean theme for Jekyll

geneticalgorithmpython

Genetic algorithm implementation in Python

golden-layout

A multi window layout manager for webapps

grammarvae

Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925

guacamol

Benchmarks for generative chemistry

guacamol_baselines

Baselines models for GuacaMol benchmarks

hands-on-reinforcement-learning-with-pytorch-1.0

Hands-On Reinforcement Learning with PyTorch 1.0, By Packt

iclr19-graph2graph

Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)

irecgan

Implementation for our paper in NeurIPS 2019

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.