figotj / CopolymerLinks
☆12Updated 2 years ago
Alternatives and similar repositories for Copolymer
Users that are interested in Copolymer are comparing it to the libraries listed below
Sorting:
- Polymer property prediction with GNNs and deep set learning.☆23Updated 2 years ago
- ☆21Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated last year
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last month
- Molecular graph deep sets learning for mixture property modeling.☆23Updated 7 months ago
- ☆15Updated 8 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆87Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆29Updated 2 months ago
- ☆21Updated 6 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆106Updated 2 weeks ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆23Updated 3 months ago
- Diffusion model for transition state prediction☆41Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 3 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- A simple molecule fragmentation method.☆37Updated last year
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆77Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆22Updated 3 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- 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
- ☆55Updated 2 months ago
- ☆26Updated last year