dcccc / LC_NET
a universal machine learning model for predicting properties of Chemical Compounds
☆11Updated 5 years ago
Alternatives and similar repositories for LC_NET:
Users that are interested in LC_NET are comparing it to the libraries listed below
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆27Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- ☆17Updated 4 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- ☆21Updated 4 years ago
- Molecular machine learning toolkit☆27Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆33Updated last week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Extracts data from tables with complicated structures.☆16Updated last month
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆61Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆75Updated 8 months ago
- ☆15Updated this week
- Example scripts using the CSD Python API☆71Updated last week
- ☆12Updated 6 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆36Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆28Updated 4 years ago
- Extraction of action sequences from experimental procedures☆42Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last week
- ☆49Updated last year