XinhaoLi74 / DL-in-ChemistryLinks
☆19Updated 5 years ago
Alternatives and similar repositories for DL-in-Chemistry
Users that are interested in DL-in-Chemistry are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- G-SchNet extension for SchNetPack☆61Updated 11 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- AIMNet-NSE model☆46Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆128Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Predicting reaction performance using machine learning☆58Updated 5 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆130Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆50Updated 5 months ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆51Updated 5 years ago
- ☆15Updated 4 years ago
- Δ-QML for medicinal chemistry☆102Updated 5 months ago
- Polymer property prediction with GNNs and deep set learning.☆24Updated 2 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆88Updated 2 years ago
- Predict optical properties of molecules with machine learning.☆33Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆100Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆48Updated 6 months ago
- ☆107Updated 4 years ago
- A benchmark dataset for polymer informatics.☆78Updated 4 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆60Updated last month
- Graph-based genetic algorithm☆90Updated 4 years ago