Official repository for MolCRAFT series
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Oct 27, 2025 - Jupyter Notebook
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3d-molecules-models
Here are 8 public repositories matching this topic...
[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
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Sep 6, 2024 - Python
Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"
3d-molecules-models geometric-deep-learning deep-generative-model molecule-generation bayesian-flow-networks
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Jun 4, 2024 - Jupyter Notebook
Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
3d-molecules-models geometric-deep-learning deep-generative-model equivariance molecule-generation flow-matching
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May 30, 2024 - Python
[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
protein-ligand-docking protein-ligand-interactions 3d-molecules-models protein-ligand-binding-affinity diffusion-models molecule-generation
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Sep 6, 2024 - Python
[AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design
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Mar 31, 2024 - Python
An all‑in‑one 2D/3D cheminformatics searcher and viewer for learning and discovery — built for visualisation, demonstration and education.
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Nov 11, 2025 - TypeScript
Developed as part of the Lawrence Livermore National Laboratory Data Science Summer Institute 2022 Challenge Problem. Screening molecular inhibitors for SARS-CoV-2 protein targets with Deep Learning Models.
deep-learning chemistry scikit-learn protein-structure fusion molecular-simulation ligand-screening 3d-molecules-models llnl tensorflow2 covid-19 sars-cov-2 covid19-data llnl-open-source
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May 20, 2023 - Jupyter Notebook
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