apple / ml-mcfLinks
☆41Updated 11 months ago
Alternatives and similar repositories for ml-mcf
Users that are interested in ml-mcf are comparing it to the libraries listed below
Sorting:
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆162Updated last month
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆259Updated last month
- Efficient 3D molecular generation with flow-matching and Semla☆43Updated 2 months ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- Generative modeling of molecular dynamics trajectories☆171Updated 6 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆101Updated last year
- 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
- A GFlowNet with a chemical synthesis action space.☆93Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 11 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆49Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆216Updated 4 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆158Updated last week
- Implementation of the Euclidean fast attention (EFA) algorithm☆55Updated 3 weeks ago
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆57Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆94Updated 5 months ago
- ☆69Updated 2 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆32Updated last year
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆106Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated last year
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- Molecular dynamics simulations with an LLM agent☆209Updated 6 months ago
- Language models for drug discovery using torchrl☆97Updated 3 weeks ago
- ☆27Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 2 months ago