Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)
☆15Apr 13, 2026Updated 3 months ago
Alternatives and similar repositories for uma-dock
Users that are interested in uma-dock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Jun 22, 2026Updated 3 weeks ago
- ☆19Apr 13, 2026Updated 3 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆27Jul 4, 2026Updated last week
- ☆18May 1, 2026Updated 2 months 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.
- ☆26Jun 2, 2026Updated last month
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆74Updated this week
- ☆23Dec 10, 2024Updated last year
- ☆25May 19, 2022Updated 4 years ago
- A claude code skill for proofreading a paper☆37Apr 23, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated last week
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆51Mar 23, 2026Updated 3 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 8 months ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 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.
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆50Jun 15, 2026Updated 3 weeks ago
- Tokenizing Loops of Antibodies☆35Nov 23, 2025Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆166Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 6 months ago
- The architector python package - for 3D metal complex design. C22085☆96Feb 14, 2026Updated 5 months ago
- GNN property predictor -> molecular generator☆34Aug 14, 2025Updated 11 months ago
- ☆15Sep 19, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- Formula of Machine Learning☆14Sep 2, 2018Updated 7 years ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆22Jun 16, 2026Updated 3 weeks ago
- ☆11Aug 29, 2022Updated 3 years ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆111Updated this week
- ☆16Oct 8, 2023Updated 2 years ago
- A modular and user-friendly Python framework for protein and ligand engineering workflows on SLURM clusters☆102Jul 5, 2026Updated last week
- Export orders from Shopify into a CSV file☆10Dec 31, 2014Updated 11 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- V-Mapper -☆10Aug 6, 2023Updated 2 years ago
- The pDynamo molecular modeling and simulation program☆48Nov 24, 2025Updated 7 months ago
- Thermal and photochemical reaction path optimization and discovery☆79Updated this week
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago