Latest Research in Generative Molecular Representation Architectures

Top Research Topics in Generative Molecular Representation Architectures

• Machine Learning — 10 papers
• Computational Drug Discovery Methods — 9 papers
• Machine Learning in Materials Science — 4 papers
• Metabolomics and Mass Spectrometry Studies — 2 papers
• Computer Vision and Pattern Recognition — 2 papers
• Quantitative Methods — 2 papers
• Bioinformatics and Genomic Networks — 1 papers
• Mass Spectrometry Techniques and Applications — 1 papers
• Computational Engineering, Finance, and Science — 1 papers
• Chemistry and Chemical Engineering — 1 papers

Highest-Cited Papers

1. Scalable molecular representations enabled by multimodal fusion and sequence distillation
2. Metabolite correlation networks reveal complex phenotypes of adaptation-driving mutations
3. PRIMITIVE TRANSDUCTION ARCHITECTURE FOR MOLECULAR STRUCTURE RECONSTRUCTION FROM LC-MS/MS SPECTRA
4. MSIonization: A Machine Learning Tool for Ionization Mode Prediction of Small Molecules
5. PRIMITIVE TRANSDUCTION ARCHITECTURE FOR MOLECULAR STRUCTURE RECONSTRUCTION FROM LC-MS/MS SPECTRA
6. Procedural Pretraining for Molecular Property Prediction
7. Multi-View Molecular Representation Learning with Hierarchical Graphs and Contextualized Fingerprints
8. Fragment-Based Explainable AI for Pathogen-Selective Antimicrobial Drug Design
9. SparseEB-gMCR: A Generative Solver for Extreme Sparse Components with Application to Contamination Removal in GC-MS
10. Integrating artificial intelligence and quantum chemistry for sustainable pharmaceutical retrosynthesis
11. Integrated experimental and computational evaluation of atractylenolide III from Tubipora musica for anticancer lead identification
12. ActiveFusion: Fused Representations Improve Active Learning for Molecular Property Prediction
13. Extrapolation and pharmacokinetic protocol design optimization for ceftriaxone as an exemplar for the development of antibiotics for children
14. An Explainable Machine Learning Framework for Predicting Blood-Brain Barrier Permeability Using Molecular Descriptors
15. A set of optimized 3D-MoRSE descriptors for molecular representation
16. MarkitS: an image-to-SMILES parsing workflow for Markush structures
17. MolParser-Mobile: Ultrafast OCSR System for Large-Scale Chemical Literature Mining
18. FigEx2: Visual-Conditioned Panel Detection and Captioning for Scientific Compound Figures
19. WEECFP-SuRGE: Wide Embedded Extended Connectivity Fingerprint with Substructure Rotary Graph-distance Encoding
20. GraphNOSE: A Graph Transformer in Olfaction

Sub-Regions

• Computational Drug Discovery Methods — 11 papers
• Machine Learning — 6 papers
• Machine Learning — 4 papers
• Machine Learning in Materials Science — 3 papers
• Artificial Intelligence — 2 papers
• Machine Learning — 1 papers