Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
☆41May 30, 2024Updated last year
Alternatives and similar repositories for MolFM
Users that are interested in MolFM are comparing it to the libraries listed below
Sorting:
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆63Oct 11, 2025Updated 4 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆28Jan 31, 2023Updated 3 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- Official repository for MolCRAFT series☆144Oct 27, 2025Updated 4 months ago
- ☆22Jul 3, 2025Updated 8 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Jun 17, 2023Updated 2 years ago
- Code for ICLR'24 Paper "Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks"☆10Mar 12, 2024Updated last year
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆20Mar 31, 2024Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆151Apr 14, 2025Updated 10 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆25Jan 18, 2026Updated last month
- Code and Data for the paper: Multi-level Protein Structure Pre-training with Prompt Learning [ICLR 2023]☆33Aug 5, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆45Jan 14, 2026Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Dec 4, 2023Updated 2 years ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆16Jul 16, 2025Updated 7 months ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆36Jun 11, 2023Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- A template for deep learning projects.☆16May 7, 2025Updated 9 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 11 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Feb 11, 2025Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆61Jun 18, 2024Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆22Apr 17, 2025Updated 10 months ago
- ☆16Jul 27, 2021Updated 4 years ago
- Deep PXRD Crystallography with CDVAE.☆27Jun 27, 2025Updated 8 months ago
- Efficient Video Prediction via Sparsely Conditioned Flow Matching. In ICCV, 2023.☆23Jun 5, 2024Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆54Jul 22, 2025Updated 7 months ago
- [NeurIPS '24] Code repo for the paper entitled "Learning Structured Representations with Hyperbolic Embeddings" at NeurIPS 2024☆24Jan 22, 2025Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆28Aug 20, 2024Updated last year
- Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degre…☆31Nov 8, 2024Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆62Jul 29, 2025Updated 7 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆183Dec 19, 2025Updated 2 months ago