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
- Denoising diffusion probabilistic models for replica exchange☆25Updated 3 years ago
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆10Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- A library of discrete objectives☆24Updated 3 months ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆187Updated 2 years ago
- ☆92Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- Experimental Design via Bayesian Optimization☆167Updated 3 years ago
- ☆21Updated 6 years ago
- ☆60Updated 3 years ago
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆74Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆248Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆72Updated 2 months ago
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆35Updated last year
- Neural relational inference for molecular dynamics simulations☆58Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆59Updated last year
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Updated 2 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
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆127Updated 4 years ago
- Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…☆30Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆67Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- ☆15Updated last year