lherron2 / thermomaps-isingLinks
☆10Updated last year
Alternatives and similar repositories for thermomaps-ising
Users that are interested in thermomaps-ising are comparing it to the libraries listed below
Sorting:
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Run OpenMM with forces provided by any Python program☆36Updated 7 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated last month
- protein conformational spaces meet machine learning☆46Updated last month
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 2 months ago
- Open-source docking pipeline leveraging pairwise statistics☆12Updated last year
- Benchmarking code accompanying the release of `bioemu`☆39Updated 2 weeks ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆43Updated 8 months ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆51Updated 2 weeks ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆20Updated 4 months ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆47Updated 3 months ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆85Updated 5 months ago
- ☆28Updated last year
- rid☆21Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆46Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Structural Quality Assessment for Biomolecular Structure Prediction Models☆35Updated this week
- Bayesian Optimization with Pretrained Protein Sequence Models☆54Updated 11 months ago
- mdml: Deep Learning for Molecular Simulations☆43Updated 2 months ago
- (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…☆13Updated 3 weeks ago
- ☆23Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆45Updated last month
- Molecular Out-Of-Distribution☆37Updated 3 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆47Updated this week
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆57Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated last month