Awesome Open Source
Search
Programming Languages
Languages
All Categories
Categories
About
Search results for machine learning molecule
machine-learning
x
molecule
x
25 search results found
Chemprop
⭐
1,405
Message Passing Neural Networks for Molecule Property Prediction
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Moses
⭐
730
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Megnet
⭐
444
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Tensormol
⭐
190
Tensorflow + Molecules = TensorMol
Moleculekit
⭐
183
MoleculeKit: Your favorite molecule manipulation kit
Torsional Diffusion
⭐
183
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Awesome Chemistry Datasets
⭐
150
overview of datasets for ML in chemistry
Gcnn_keras
⭐
94
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Neuralogic
⭐
84
Deep relational learning through differentiable logic programming.
Ani1_dataset
⭐
71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Gym Lattice
⭐
52
An HP 2D Lattice Environment with a Gym-like API for the Protein Folding Problem
Moldqn Pytorch
⭐
40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Molml
⭐
36
A library to interface molecules and machine learning.
Graphretro
⭐
29
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
Molecules_dataset_collection
⭐
26
Collection of data sets of molecules for a validation of properties inference
Whales_descriptors
⭐
22
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
Coarse Graining Auto Encoders
⭐
21
Reinvent Randomized
⭐
20
Recurrent Neural Network using randomized SMILES strings to generate molecules
Molecular Vae
⭐
19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Ml In Chemistry 101
⭐
17
The course materials for "Machine Learning in Chemistry 101"
Chmpy
⭐
15
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Qchem
⭐
10
An exploration of the state of the art in the application of data science to quantum chemistry.
Molecule_bond_prediction
⭐
8
Predict scalar coupling in molecules
Irma
⭐
7
Digital organisms ecology system experiment
Target Pred Py
⭐
7
A simple machine learning model for small-molecule target prediction in Python.
Pysirc
⭐
5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Lewisnet 2
⭐
5
A ConvNet for locating pictures of molecules in chemistry papers.
Molecular_synthesis_and_reconstruction
⭐
5
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
Gains
⭐
5
project that enables molecular design and computational screening of small molecules
Msgnet
⭐
5
Tensorflow implementation of message passing neural networks for molecules and materials
Pymove
⭐
5
Library and utilities for training volume estimation models with PyMoVE.
Related Searches
Python Machine Learning (14,099)
Jupyter Notebook Machine Learning (12,247)
Machine Learning Artificial Intelligence (4,417)
Machine Learning Neural Network (4,361)
Machine Learning Natural Language Processing (3,891)
Machine Learning Data Science (3,802)
Machine Learning Tensorflow (2,984)
Machine Learning Pytorch (2,910)
Machine Learning Dataset (2,195)
Machine Learning Computer Vision (1,966)
1-25 of 25 search results
Privacy
|
About
|
Terms
|
Follow Us On Twitter
Copyright 2018-2024 Awesome Open Source. All rights reserved.