noegroup / flowmLinks
Flow-matching for coarse graining of miniproteins.
☆18Updated 2 years ago
Alternatives and similar repositories for flowm
Users that are interested in flowm are comparing it to the libraries listed below
Sorting:
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last month
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- ☆27Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆83Updated 4 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆47Updated 3 weeks ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆19Updated 9 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Diffusion model for transition state prediction☆35Updated last year
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆7Updated 2 weeks ago
- ☆29Updated last year
- ☆12Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆41Updated 3 weeks ago
- Denoising diffusion probabilistic models for replica exchange☆23Updated 3 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆42Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆41Updated last month
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆29Updated last year
- Run OpenMM with forces provided by any Python program☆34Updated 5 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆27Updated this week
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- ☆79Updated last year
- ☆13Updated last year
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆45Updated last month
- ☆23Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆45Updated last week
- IDPFold test version☆20Updated 8 months ago
- A GFlowNet with a chemical synthesis action space.☆53Updated 4 months ago