Ferg-Lab / mfGPRLinks
Multi-fidelity Gaussian Process Regression
☆11Updated 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☆24Updated 3 years ago
- Neural relational inference for molecular dynamics simulations☆56Updated 2 years ago
- ☆21Updated 5 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 8 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆84Updated 5 months ago
- Deep learning meets molecular dynamics.☆179Updated 6 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- ☆21Updated 3 years ago
- ☆88Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 8 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- ☆14Updated 5 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆88Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆41Updated 2 months ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- ☆13Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last month
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 11 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆50Updated 5 years ago
- learning coarse-grained force fields☆62Updated 3 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆83Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago