☆41Oct 8, 2024Updated last year
Alternatives and similar repositories for ml-mcf
Users that are interested in ml-mcf are comparing it to the libraries listed below
Sorting:
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 7 months ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆65Jul 29, 2025Updated 7 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆24Aug 28, 2025Updated 6 months ago
- ☆78Dec 15, 2025Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆27Nov 5, 2025Updated 4 months ago
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆68Apr 11, 2025Updated 11 months ago
- ☆18Sep 27, 2023Updated 2 years ago
- Deep Generalized Schrödinger Bridge, NeurIPS 2022 Oral☆52Oct 28, 2022Updated 3 years ago
- Geometric Generative Model Tutorial at LoG 2024☆27Nov 27, 2024Updated last year
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- [ICML2025] The official implementation of "PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models"☆34Jan 30, 2026Updated last month
- Repository for Deterministic Particle Flow Control framework☆10Nov 13, 2022Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated 10 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆279Feb 21, 2026Updated last month
- ☆13Sep 13, 2023Updated 2 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 11 months ago
- A CLI for pairwise alignment of sequences, using both normal and mass based alignment.☆15Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆60Aug 21, 2024Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- Likelihood Training of Schrödinger Bridge using FBSDEs Theory, ICLR 2022☆88Feb 22, 2022Updated 4 years ago
- ☆20Jul 14, 2024Updated last year
- ☆11Aug 10, 2023Updated 2 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 9 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- The official repository of Uni-pKa☆95Apr 1, 2025Updated 11 months ago
- Official code release of Hilbert Diffusion Model (PyTorch ver.)☆21Aug 17, 2024Updated last year
- Generate JSON diffs between pixi lockfiles☆10Mar 11, 2026Updated last week
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 5 months ago
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- ☆44Feb 15, 2022Updated 4 years ago
- MLX implementation of Meta's ESM-1 protein language model☆21Apr 17, 2024Updated last year
- ☆26Jul 30, 2025Updated 7 months ago
- ☆12Oct 21, 2018Updated 7 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year