Ferg-Lab / mfGPRLinks
Multi-fidelity Gaussian Process Regression
☆12Updated 2 years ago
Alternatives and similar repositories for mfGPR
Users that are interested in mfGPR are comparing it to the libraries listed below
Sorting:
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- A library of discrete objectives☆23Updated 3 weeks ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆180Updated last year
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- ☆90Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- ☆59Updated 3 years ago
- A Library for Gaussian Processes in Chemistry☆244Updated last year
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆71Updated last year
- Deep learning meets molecular dynamics.☆186Updated 6 years ago
- ☆21Updated 6 years ago
- Implementation of methods to sample from Boltzmann distributions☆20Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 11 months ago
- Benchmarking☆31Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆33Updated 11 months ago
- ☆40Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆88Updated 2 years ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆19Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- ☆14Updated last year
- ☆15Updated 9 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 6 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago