Geometric super-resolution for molecular geometries
☆43Jun 15, 2022Updated 4 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☆18May 7, 2025Updated last year
- ☆40Jan 31, 2022Updated 4 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 5 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- ☆21Aug 16, 2019Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Builder for molecular systems☆17Feb 3, 2026Updated 9 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆57Oct 20, 2021Updated 5 years ago
- ☆28Mar 3, 2024Updated 2 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆16Nov 30, 2017Updated 8 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- GEOM: Energy-annotated molecular conformations☆263Apr 24, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Field-theoretic simulation and random phase approximation Python codes for polyampholyte phase-separation☆14Jul 23, 2024Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆35Oct 25, 2026Updated last week
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- Denoising diffusion probabilistic models for replica exchange☆23Feb 19, 2022Updated 4 years ago
- Reversible molecular simulation☆14May 28, 2025Updated last year
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆27Jul 29, 2021Updated 5 years ago
- ☆10Aug 15, 2024Updated 2 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 5 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 4 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆349Jan 25, 2026Updated 9 months ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆32Jan 21, 2026Updated 9 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆95Jan 27, 2025Updated last year
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆69Aug 2, 2026Updated 3 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆721Apr 21, 2026Updated 6 months ago
- ☆12Apr 21, 2026Updated 6 months ago
- ☆28Jan 11, 2024Updated 2 years ago
- Multi platform molecular dynamics simulator for coarse-grained MD simulation on GPU.☆15Oct 2, 2026Updated last month
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆30Mar 20, 2026Updated 7 months ago