google-research / protein-ligand-binding-free-energy-calculationsLinks
☆13Updated 2 years ago
Alternatives and similar repositories for protein-ligand-binding-free-energy-calculations
Users that are interested in protein-ligand-binding-free-energy-calculations are comparing it to the libraries listed below
Sorting:
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Updated 6 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆63Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 10 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- ☆16Updated last year
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆126Updated 2 years ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Updated 2 years ago
- Molecular Out-Of-Distribution☆39Updated 7 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- ☆25Updated 4 months ago
- Make valid molecular graphs!☆23Updated last year
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆52Updated this week
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- This repository contains the implementation of the Multi-view Molecular Embedding with Late Fusion (MMELON) architecture. MMELON combines…☆40Updated 5 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Updated 2 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆14Updated 4 years ago
- Useful functions for working with small molecules☆55Updated 2 months ago
- Deep Molecular Dreaming☆25Updated last year
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Updated 2 years ago
- ☆21Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆68Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated 11 months ago
- Get access to our MD data files.☆29Updated 2 years ago
- ☆63Updated 6 years ago