Geometric super-resolution for molecular geometries
☆42Jun 15, 2022Updated 3 years ago
Alternatives and similar repositories for CoarseGrainingVAE
Users that are interested in CoarseGrainingVAE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19May 7, 2025Updated 11 months ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- ☆38Jan 31, 2022Updated 4 years ago
- Builder for molecular systems☆17Feb 3, 2026Updated 2 months ago
- ☆10Mar 31, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆27Mar 3, 2024Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Aug 26, 2023Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 2 months ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- ☆21Aug 16, 2019Updated 6 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆52Aug 3, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- ☆10Apr 30, 2025Updated 11 months ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆27Jul 29, 2021Updated 4 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆337Jan 25, 2026Updated 2 months ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Mar 26, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 4 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- ☆64Dec 10, 2025Updated 4 months ago
- Conformational sampling for highly flexible proteins☆15Jan 31, 2025Updated last year
- Training neural network potentials☆472Mar 31, 2026Updated 2 weeks ago
- GEOM: Energy-annotated molecular conformations☆245Apr 24, 2022Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆19Mar 24, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Automatic MARTINI parametrization of small organic molecules☆73May 28, 2025Updated 10 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Jul 21, 2024Updated last year
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein…☆289Dec 17, 2024Updated last year
- Prepare topology and coordinate file for CG models in Genesis.☆13Jul 3, 2025Updated 9 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆173Sep 29, 2021Updated 4 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago