dcccc / LC_NETLinks
a universal machine learning model for predicting properties of Chemical Compounds
☆11Updated 6 years ago
Alternatives and similar repositories for LC_NET
Users that are interested in LC_NET are comparing it to the libraries listed below
Sorting:
- ☆12Updated 7 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- ☆16Updated 5 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- ☆17Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- A deep learning solvation model☆13Updated 4 years ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- ☆15Updated 3 years ago
- ☆13Updated 4 years ago
- Pipeline for automated extraction of chemical property information from scientific documents☆19Updated 7 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12Updated 4 years ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 3 months ago
- Python toolkit for resolving chemical schematic diagrams.☆42Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- ☆25Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 5 months ago