Research map / Probabilistic and scientific modeling / Molecules and proteins
GeoDiff: A Geometric Diffusion Model for Molecular Conformation Generation
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Use equivariant diffusion directly on atom coordinates | Molecular conformation generation · GEOM-Drugs | COV-R mean (%): 62.15 -> 89.13 | Helped |
| Use equivariant diffusion directly on atom coordinates | Molecular conformation generation · GEOM-QM9 | MAT-R mean (Å): 0.2673 -> 0.2090 | Helped |
| Use the chain-rule objective instead of the alignment objective (ablation) | GeoDiff · GEOM-Drugs | COV-R mean (%): 88.36 -> 89.13 | Helped |
| Use the chain-rule objective instead of the alignment objective (ablation) | GeoDiff · GEOM-QM9 | MAT-R mean (Å): 0.2104 -> 0.2090 | Helped |
| Reduce diffusion steps from 5000 to 1000 (ablation) | GeoDiff · GEOM-Drugs | COV-R mean (%): 89.13 -> 82.96 | Hurt |
| Add force-field optimization (ablation) | GeoDiff · GEOM-Drugs | COV-P mean (%) | Helped |
| Add force-field optimization (ablation) | GeoDiff · GEOM-Drugs | COV-R mean (%) | Mixed |
Closest papers by meaning
- Enhancing Generalizability in Molecular Conformation Generation with METRIZATION-Informed Geometric Diffusion Pretraining (AAAI 2025 · similarity 0.91)
- Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation (NeurIPS 2024 · similarity 0.90)
- Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation (AAAI 2024 · similarity 0.90)
- Swallowing the Bitter Pill: Simplified Scalable Conformer Generation (ICML 2024 · similarity 0.90)
- DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization (AAAI 2024 · similarity 0.90)
- SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning (NeurIPS 2024 · similarity 0.89)
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