mrjoness / Flow-BackLinks
Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching
☆10Updated this week
Alternatives and similar repositories for Flow-Back
Users that are interested in Flow-Back are comparing it to the libraries listed below
Sorting:
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 7 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- ☆27Updated last year
- Flow-matching for coarse graining of miniproteins.☆19Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 9 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆44Updated this week
- The public versio☆64Updated 2 years ago
- ☆69Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated last week
- ☆52Updated 2 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- The official repository of Uni-pKa☆76Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- Convert coarse-grained protein structure to all-atom model☆43Updated 3 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆107Updated last week
- Generate intrinsically disordered peptide conformations via machine learning☆23Updated last year
- Diffusion model for transition state prediction☆41Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated last month
- Force Fields☆65Updated 7 months ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆18Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated 2 weeks ago
- ☆14Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆15Updated this week
- ☆15Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year