b-shields / EvML
Benchmarking human and machine learning performance.
☆33Updated 4 years ago
Alternatives and similar repositories for EvML:
Users that are interested in EvML are comparing it to the libraries listed below
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆70Updated 2 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆93Updated 5 months ago
- Experimental Design via Bayesian Optimization☆132Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 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
- Fragment molecules for quantum mechanics torsion scans☆43Updated last week
- rule-based virtual polymer library generator☆36Updated 3 months ago
- Example scripts using the CSD Python API☆71Updated last week
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- ☆56Updated 2 years ago
- A Python toolbox to work with molecular similarity☆39Updated 8 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 7 months ago
- A Benchmark Implementation of COSMO-SAC☆59Updated 2 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A brain for self-driving laboratories☆36Updated 3 months ago
- ☆43Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated 2 weeks ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆19Updated 8 months ago
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆50Updated 3 months ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- ☆13Updated 11 months ago
- ☆29Updated 8 months ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆46Updated 7 months ago
- ☆14Updated last week