Latest Research in Generative Molecular Design

Top Research Topics in Generative Molecular Design

• Machine Learning — 26 papers
• Machine Learning in Materials Science — 9 papers
• Chemical Physics — 5 papers
• Artificial Intelligence — 3 papers
• Microbial Metabolic Engineering and Bioproduction — 2 papers
• Computational Drug Discovery Methods — 2 papers
• Molecular spectroscopy and chirality — 1 papers
• Chemical Synthesis and Analysis — 1 papers
• Venomous Animal Envenomation and Studies — 1 papers
• Computation and Language — 1 papers

Highest-Cited Papers

1. In-Context Molecular Property Prediction with LLMs: A Blinding Study on Memorization and Knowledge Conflicts (1 citations)
2. Bridging the Theory–Experiment Gap in Vibrational Spectra for Molecular Structure Elucidation
3. Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
4. Revisiting molecular descriptors with TDiMS for interpretable intramolecular interactions based on substructure pairs
5. The Synthesizability Gap Has Moved: Route Existence Is Not Chemistry
6. Unraveling the Glycosylation Machinery of Bothrops jararaca Snake Through Multiomics and Structural In Silico Analyses
7. Search at the Cost of Sampling: Nearly-Instant Latent Space Bayesian Optimization
8. QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules
9. Exploration and validation of large language models as tools for molecular optimization
10. BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models
11. Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
12. A Graph‐Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules
13. Ensemble-Conditioned Molecular Design
14. Branched Optimal Transport Amortization
15. LLM-Guided Dynamic Action Spaces for Synthesizable Molecular Optimization
16. Hypothesis‐and‐Refinement Learning of Organic Structures From Multimodal Spectroscopic Data
17. Fine-Tuning DeepSeek-OCR-2 for Molecular Structure Recognition
18. Closed-Loop Bayesian Molecular Inverse Design with Semantic LLM Surrogates
19. $\text{GSF-}χ$: Global Stereochemical Fields for Chiral Graph Transformers
20. Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation

Sub-Regions

• Machine Learning — 22 papers
• Machine Learning in Materials Science — 13 papers
• Chemical Synthesis and Analysis — 11 papers
• Microbial Natural Products and Biosynthesis — 8 papers
• Metabolomics and Mass Spectrometry Studies — 6 papers
• Mass Spectrometry Techniques and Applications — 6 papers