Descriptors-free Collective Variables From Geometric Graph Neural Networks.
☆12Dec 27, 2024Updated last year
Alternatives and similar repositories for gnncv
Users that are interested in gnncv are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Aug 30, 2024Updated last year
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated last year
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆21Jun 6, 2024Updated last year
- ☆20Apr 9, 2024Updated 2 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 Simple and Scalable Representation for Graph Generation (ICLR 2024)☆22Mar 19, 2024Updated 2 years ago
- aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample…☆22Nov 22, 2025Updated 5 months ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆27Sep 19, 2024Updated last year
- Adaptive sampling algorithms for molecular transitions☆27Apr 10, 2026Updated 3 weeks ago
- ☆35Sep 12, 2022Updated 3 years ago
- Deep Potential Evolution Accelerator☆27Apr 7, 2026Updated 3 weeks ago
- Flow matching for accelerated simulation of atomic transport☆66Oct 17, 2025Updated 6 months ago
- ☆14Jul 13, 2025Updated 9 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- AttentionDTA: drug--target binding affinity prediction by sequence-based deep learning with attention mechanism☆16Jan 27, 2022Updated 4 years ago
- ☆30May 31, 2023Updated 2 years ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆58Nov 26, 2025Updated 5 months ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN☆29Mar 30, 2026Updated last month
- ☆49Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆56Oct 21, 2025Updated 6 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆38Apr 29, 2026Updated last week
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆26Feb 14, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆93Dec 6, 2021Updated 4 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆14Jul 12, 2024Updated last year
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 3 years ago
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated 2 months ago
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 15, 2026Updated 3 weeks ago
- ☆13Mar 16, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- CATH: high-throughput protein structure/function annotations☆12Dec 17, 2019Updated 6 years ago
- Detect and characterize binding pockets from molecular simulations.☆16Mar 17, 2026Updated last month
- ☆11Oct 18, 2019Updated 6 years ago
- A tutorial code to perform Monte Carlo simulations of patchy particles☆12Dec 1, 2025Updated 5 months ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Aug 2, 2022Updated 3 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆28Mar 7, 2025Updated last year