Latest Research in Machine Learning

Top Research Topics in Machine Learning

• Machine Learning — 12 papers
• Chemical Physics — 3 papers
• Machine Learning in Materials Science — 3 papers
• Molecular spectroscopy and chirality — 1 papers
• Venomous Animal Envenomation and Studies — 1 papers
• Computation and Language — 1 papers
• Artificial Intelligence — 1 papers

Highest-Cited Papers

1. Bridging the Theory–Experiment Gap in Vibrational Spectra for Molecular Structure Elucidation
2. Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
3. Revisiting molecular descriptors with TDiMS for interpretable intramolecular interactions based on substructure pairs
4. Unraveling the Glycosylation Machinery of Bothrops jararaca Snake Through Multiomics and Structural In Silico Analyses
5. Ensemble-Conditioned Molecular Design
6. Fine-Tuning DeepSeek-OCR-2 for Molecular Structure Recognition
7. Closed-Loop Bayesian Molecular Inverse Design with Semantic LLM Surrogates
8. $\text{GSF-}χ$: Global Stereochemical Fields for Chiral Graph Transformers
9. Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules
10. Predicting Collision Cross Sections with GRACE: Geometric Residual Adduct Conditioning via Early-fusion
11. A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights
12. Probing Chemical Language Models: Effects of Pre-training and Fine-tuning
13. Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events
14. LATS: Levy Adaptive Tree Sampling for Feedback-Driven Diverse Target Discovery
15. Controllable molecular generation with fine-tuned flow-matching model
16. NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
17. Embedded Graph Flows for Categorical Graph Generation
18. Molecular Déjà Vu: Digit-Level Retrieval of Published Values in Frontier Language Models
19. Training Large Language Models for Small-Molecule Design with Synthetic Task Scaling
20. Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical space