Ferg-Lab / mfGPRLinks
Multi-fidelity Gaussian Process Regression
☆13Updated 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
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆10Updated 11 months ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Denoising diffusion probabilistic models for replica exchange☆25Updated 3 years ago
- A library of discrete objectives☆23Updated 2 months ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆184Updated last year
- ☆21Updated 6 years ago
- ☆91Updated 4 years ago
- Benchmarking☆31Updated 4 years ago
- Experimental Design via Bayesian Optimization☆165Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆72Updated last month
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆247Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- ☆59Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated 11 months ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆72Updated last year
- ☆12Updated 3 years ago
- ☆38Updated 3 years ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆10Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Optimising chemical reactions using machine learning☆138Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆58Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- learning coarse-grained force fields☆65Updated 4 years ago