ur-whitelab / MDCrowLinks
Molecular dynamics simulations with an LLM agent
☆201Updated 4 months ago
Alternatives and similar repositories for MDCrow
Users that are interested in MDCrow are comparing it to the libraries listed below
Sorting:
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆169Updated 3 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆190Updated last year
- A single model for all your molecular design tasks☆132Updated 8 months ago
- An interoperable Python framework for biomolecular simulation.☆119Updated 2 weeks ago
- Generative modeling of molecular dynamics trajectories☆162Updated 4 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆141Updated 5 months ago
- Foster the development of impactful AI models in drug discovery.☆132Updated last week
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆206Updated last week
- Explainer for black box models that predict molecule properties☆333Updated 2 months ago
- ☆251Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated 2 weeks ago
- ☆212Updated 10 months ago
- EPFL CH-457 "AI for chemistry"☆196Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆151Updated 10 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆245Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆155Updated 3 weeks ago
- ☆61Updated 3 months ago
- Example implementations of common machine learning projects in chemistry.☆172Updated 11 months ago
- A collection of QM data for training potential functions☆179Updated 5 months ago
- ☆68Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆194Updated 6 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆269Updated 2 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆240Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆226Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆188Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆192Updated 2 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆105Updated 4 months ago