Alternatives and similar repositories for BASQ

Users that are interested in BASQ are comparing it to the libraries listed below

• sissa-data-science / DADApy
  Distance-based Analysis of DAta-manifolds in python
  ☆133Updated 2 months ago
• PV-Lab / Benchmarking
  Benchmarking
  ☆31Updated 3 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆87Updated 9 months ago
• Ryan-Rhys / Heteroscedastic-BO
  Heteroscedastic Bayesian Optimisation in Numpy
  ☆22Updated 2 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆52Updated 2 years ago
• google-research / e3x
  E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
  ☆108Updated 5 months ago
• ulissigroup / uncertainty_benchmarking
  Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
  ☆42Updated 4 years ago
• SergeiVKalinin / MSE_Spring2024
  The materials for the Spring Mathematics in Materials course at the UTK MSE
  ☆49Updated last year
• leojklarner / gauche
  A Library for Gaussian Processes in Chemistry
  ☆240Updated 11 months ago
• ziatdinovmax / gpax
  Gaussian Processes for Experimental Sciences
  ☆227Updated 2 months ago
• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆94Updated 6 years ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆175Updated last year
• LarsHoldijk / SOCTransitionPaths
  ☆32Updated 3 years ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆38Updated 6 months ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆135Updated 3 years ago
• lie-nn / lie-nn
  Tools for building equivariant polynomials on reductive Lie groups.
  ☆35Updated 2 years ago
• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆58Updated 5 months ago
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆17Updated last year
• ziatdinovmax / AugmentedGaussianProcess
  Gaussian process augmented with a probabilistic model of expected system's behavior
  ☆15Updated 3 years ago
• ma921 / SOBER
  Fast Bayesian optimization, quadrature, inference over arbitrary domain with GPU parallel acceleration
  ☆28Updated last month
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆42Updated 3 months ago
• sathya-chitturi / multibax-sklearn
  Design space subset estimation using Bayesian algorithm execution with sklearn GP models
  ☆23Updated 10 months ago
• FERMat-ML / OMatG
  State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.
  ☆31Updated last month
• ur-whitelab / BO-ICL
  BayesOpt + LIFT
  ☆73Updated 4 months ago
• henrymoss / BOSS
  Bayesian Optimisation for String Spaces
  ☆24Updated 3 years ago
• wwang2 / Coarse-Graining-Auto-encoders
  ☆40Updated 3 years ago
• google-deepmind / flows_for_atomic_solids
  ☆52Updated 2 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆41Updated last year
• vgsatorras / en_flows
  ☆59Updated 3 years ago