b-shields / EvML
Benchmarking human and machine learning performance.
☆31Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for EvML
- Quantum mechanical descriptor generation☆52Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆60Updated 4 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆88Updated 3 weeks ago
- Experimental Design via Bayesian Optimization☆125Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 9 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- ☆28Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆16Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆18Updated 2 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- Language-interfaced fine-tuning for chemistry☆32Updated 11 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- An open-source effort towards accessible polymer data☆32Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- ☆18Updated 3 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- Code to build a probabilistic predictive model for HSP☆35Updated 2 years ago
- ☆24Updated 2 years ago
- A benchmark dataset for polymer informatics.☆55Updated 3 years ago
- Example scripts using the CSD Python API☆60Updated last week
- A brain for self-driving laboratories☆27Updated last year
- ☆35Updated 7 months ago
- ☆28Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- Machine learning predictions of bond dissociation energy☆57Updated 2 months ago
- Prediction molecular structure from NMR spectra☆17Updated 8 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago