sathya-chitturi / multibax-sklearn
Design space subset estimation using Bayesian algorithm execution with sklearn GP models
☆22Updated 6 months ago
Alternatives and similar repositories for multibax-sklearn
Users that are interested in multibax-sklearn are comparing it to the libraries listed below
Sorting:
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆41Updated 8 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆30Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A software for automating materials science computations☆30Updated 3 weeks ago
- ☆40Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆11Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- ☆20Updated last year
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Tutorial on LLMs and agents☆19Updated 10 months ago
- ☆25Updated 6 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- The architector python package - for 3D metal complex design. C22085☆46Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆18Updated 2 weeks ago
- ☆32Updated 4 years ago
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆49Updated 11 months ago
- Agent-based sequential learning software for materials discovery☆62Updated last year
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆52Updated last week
- ☆10Updated last month
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆12Updated last month
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- ☆17Updated 7 years ago