Official Python implementation of Delaunay Component Analysis algorithm
☆13May 18, 2022Updated 3 years ago
Alternatives and similar repositories for DCA
Users that are interested in DCA are comparing it to the libraries listed below
Sorting:
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- Sequential Uniform Design for Hyperparameter Optimization☆11Nov 4, 2022Updated 3 years ago
- ☆16Jan 30, 2022Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Tools to facilitate NLP of scientific literature☆17Nov 29, 2021Updated 4 years ago
- ☆18Jul 29, 2024Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.☆22Jul 8, 2022Updated 3 years ago
- Self-driving laboratory for accelerated discovery of thin-film materials - data repository☆23Dec 22, 2025Updated 2 months ago
- Bayesian Optimization of Risk Measures☆21Jan 10, 2024Updated 2 years ago
- Ordered Preference Elicitation Strategies for Multi-Objective Decision Making using Gaussian Processes☆23Jul 25, 2018Updated 7 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆37Jan 30, 2026Updated last month
- ☆28Nov 4, 2024Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- ☆28Jan 28, 2025Updated last year
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Dec 23, 2025Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- A library of techniques for local interpretation of machine learning models☆12Mar 24, 2023Updated 2 years ago
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated last year
- Symplectic Recurrent Neural Networks☆28Jan 18, 2023Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- Code Release for Learning to Adapt to Evolving Domains☆31Jul 21, 2021Updated 4 years ago
- This is a small and easy-to-use desktop application that allows exporting Web of Science API Expanded and InCites API data in Excel/CSV/J…☆44Mar 11, 2025Updated 11 months ago
- Enhanced Explainable Neural Network☆10Dec 25, 2021Updated 4 years ago
- Code for the paper "Distinguishing the Knowable from the Unknowable with Language Models"☆11Apr 15, 2024Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Official Codebase for Offline Reinforcement Learning from Images with Latent Space Models☆31Apr 30, 2021Updated 4 years ago
- Code for the paper "SMACE: A New Method for the Interpretability of Composite Decision Systems", ECML 2022☆15Apr 17, 2023Updated 2 years ago
- Tools for building and manipulating graphs in Python☆46Dec 18, 2025Updated 2 months ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- ☆43Mar 22, 2025Updated 11 months ago
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 4 years ago
- ☆12Feb 27, 2023Updated 3 years ago
- Temporal summarization framework☆10Dec 4, 2023Updated 2 years ago
- CME-ChatGPT Material Explorer☆23Jul 10, 2025Updated 7 months ago
- ☆10Apr 15, 2022Updated 3 years ago