rynmurdock / domain_knowledgeLinks
Code for the paper 'Is domain knowledge necessary for machine learning material properties?'
☆8Updated 5 years ago
Alternatives and similar repositories for domain_knowledge
Users that are interested in domain_knowledge are comparing it to the libraries listed below
Sorting:
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Predict materials properties using only the composition information!☆17Updated last month
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆11Updated 2 months ago
- ☆26Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- ☆17Updated 4 months ago
- Machine learning guided optimal composition selection for high strength Niobium alloy☆11Updated 2 years ago
- An overview over chemical datasets and where to find them☆17Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆16Updated 11 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 months ago
- ☆15Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 9 months ago
- dataset augmentation for atomistic machine learning☆19Updated 3 weeks ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Updated last month
- A program to automatically generate volcano plots for catalysis.☆14Updated 7 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- ☆32Updated 4 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- ☆10Updated 4 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆31Updated 2 weeks ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year