coleygroup / polymer-chempropLinks
Message Passing Neural Networks for Molecule Property Prediction
☆47Updated 3 years ago
Alternatives and similar repositories for polymer-chemprop
Users that are interested in polymer-chemprop are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆63Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Diffusion model for transition state prediction☆44Updated 2 years ago
- ☆71Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆14Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- AIMNet-NSE model☆46Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆24Updated 3 months ago
- Molecular Set Representation Learning☆50Updated 4 months ago
- ☆18Updated last year
- ☆26Updated last year
- ☆21Updated 9 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 6 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆66Updated 6 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 6 months ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆35Updated 4 months ago