uw-cmg / MolePropLinks
☆12Updated 8 months ago
Alternatives and similar repositories for MoleProp
Users that are interested in MoleProp are comparing it to the libraries listed below
Sorting:
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 9 months ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated last year
- rule-based virtual polymer library generator☆36Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- A Python library for prediction of polymeric material properties.☆17Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 9 months ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆51Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆18Updated 10 months ago
- ☆31Updated 3 years ago
- ☆39Updated last month
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 2 months ago
- ☆57Updated 2 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆14Updated 3 weeks ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆23Updated last month
- ☆14Updated 4 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- ☆11Updated 8 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆21Updated 3 months ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Updated 7 years ago
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆17Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 2 years ago