[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
☆75Aug 26, 2023Updated 2 years ago
Alternatives and similar repositories for mlcgmd
Users that are interested in mlcgmd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Jul 6, 2026Updated 2 weeks ago
- Data and code for graph neural network accelerated molecular dynamics☆44Feb 15, 2022Updated 4 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [TMLR 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated last month
- Builder for molecular systems☆17Feb 3, 2026Updated 5 months ago
- ☆38Jan 31, 2022Updated 4 years ago
- JAX-based framework for Lattice Hamiltonian simulation☆23Updated this week
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Training neural network potentials☆480Jul 13, 2026Updated last week
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆24Jul 27, 2022Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆84Dec 14, 2021Updated 4 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 7 months ago
- Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein…☆290Dec 17, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Development of High-Throughput Polymer Network Atomistic Simulation☆29Jun 10, 2026Updated last month
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 17, 2023Updated 3 years ago
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Code for reviewers☆12Oct 8, 2024Updated last year
- Playmol is a(nother) software for building molecular models☆19Mar 14, 2023Updated 3 years ago
- Shared repo for trajectory analysis and infrastructure development☆24Feb 21, 2024Updated 2 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years 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.
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆18May 7, 2025Updated last year
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆92Jan 27, 2025Updated last year
- Force field-inspired molecular representation learning model☆22Sep 26, 2023Updated 2 years ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 10 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆223Apr 26, 2023Updated 3 years ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last week