Research map / Graph learning / Graph algorithms and clustering
Deep imitation learning for molecular inverse problems
Read the paperCheck your idea against 108,967 papers
AI-extracted summary. Written by AI from the paper's title only (no summary yet). Numbers and claims can be wrong or missing context, so check the paper before you cite or build on it.
Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| add jitter noise augmentation in training (ablation) | inverse model · Synthetic, eval jitter sigma=1.0 | AUC: 0.868 -> 0.928 | Helped |
| add jitter + reference noise augmentation in training (ablation) | inverse model · Synthetic, eval jitter sigma=1.0 | AUC: 0.868 -> 0.935 | Helped |
| add jitter + reference noise augmentation in training (ablation) | inverse model · Synthetic, eval reference noise | AUC: 0.862 -> 0.916 | Helped |
| add jitter training noise (ablation) | inverse model · Synthetic, eval no noise | AUC: 0.994 -> 0.992 | No clear effect |
| inverse model has seen molecule structure in training | inverse model · NMRShiftDB experimental | AUC: 0.83 -> 0.91 | Helped |
| forward model has seen molecule in training | forward model · NMRShiftDB experimental | AUC: 0.83 -> 0.88 | Helped |
Closest papers by meaning
- Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks (ICLR 2024 · similarity 0.88)
- Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra (NeurIPS 2025 · similarity 0.87)
- Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism (NeurIPS 2024 · similarity 0.87)
- Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning (ICML 2025 · similarity 0.86)
- Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry (NeurIPS 2024 · similarity 0.85)
- DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra (ICML 2025 · similarity 0.85)
Writing a paper in this area? scime draft is a free LaTeX editor with AI included, real-time co-authors and a check of your references and venue rules before you submit. It also imports OpenAI Prism projects.