Most Cited & Viewed

Most Cited & Viewed Papers

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BioRamanNet: A Neural Network Framework for Biological Raman Spectroscopy Classification
by Pengju Yin, Xin Li, Yuxuan Lv, Yan Li, Yiping Zhao and Bo Hu
Presenting GAELLE: An Online Genetic Algorithm for Electronic Landscapes Exploration of Reactive Conformers
by Olivier Aroule, Fabien Torralba and Guillaume Hoffmann
AI Chemistry: Advancing Chemistry and Its Applications Through Artificial Intelligence
by Matthew A. Oehlschlaeger
Assessing Modern AI-Driven Protein-Ligand Modeling with Phenethylamine and Tryptamine Psychedelics
by Benjamin R. Cummins and Charles D. Nichols
Fast Conversion of Molecular Diagrams into Plausible Crystal Structures Using Graph-Based Force Fields
by Didier Mathieu
Active Learning on Protein Language Model Embeddings Accelerates Rubisco Variant Discovery for Desired Traits
by James Young, Dillon Nelson, Liping Gu and Ruanbao Zhou
Does DrugCLIP Find the Right Pocket? A Systematic Evaluation of Binding-Site Identification Across 42 Drug Targets
by Bocheng Xie, Xiaokang Guo, Pengwei Xiao and Chao Yang
A Hybrid Machine Learning and Quantum Mechanical Strategy for Predicting Radical Scavenging Potential
by Davide Zeppilli, José Ferraz-Caetano, M. Natália D. S. Cordeiro and Laura Orian
Leveraging Bag Dissimilarity Regularized Multi-Instance Learning for Analyzing Infrared Spectra of Heterogeneous Objects
by Shiluo Huang and Zheyu Zou
Machine Learning Integrated Designing and Screening of 8-Hydroxyquinoline Based Metallo-β-Lactamase Inhibitors
by Anthony M. Baudino and Kari L. Stone
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Presenting GAELLE: An Online Genetic Algorithm for Electronic Landscapes Exploration of Reactive Conformers
by Olivier Aroule, Fabien Torralba and Guillaume Hoffmann
Fast Conversion of Molecular Diagrams into Plausible Crystal Structures Using Graph-Based Force Fields
by Didier Mathieu
BioRamanNet: A Neural Network Framework for Biological Raman Spectroscopy Classification
by Pengju Yin, Xin Li, Yuxuan Lv, Yan Li, Yiping Zhao and Bo Hu
AI Chemistry: Advancing Chemistry and Its Applications Through Artificial Intelligence
by Matthew A. Oehlschlaeger
Active Learning on Protein Language Model Embeddings Accelerates Rubisco Variant Discovery for Desired Traits
by James Young, Dillon Nelson, Liping Gu and Ruanbao Zhou
Assessing Modern AI-Driven Protein-Ligand Modeling with Phenethylamine and Tryptamine Psychedelics
by Benjamin R. Cummins and Charles D. Nichols
Leveraging Bag Dissimilarity Regularized Multi-Instance Learning for Analyzing Infrared Spectra of Heterogeneous Objects
by Shiluo Huang and Zheyu Zou
Does DrugCLIP Find the Right Pocket? A Systematic Evaluation of Binding-Site Identification Across 42 Drug Targets
by Bocheng Xie, Xiaokang Guo, Pengwei Xiao and Chao Yang
A Hybrid Machine Learning and Quantum Mechanical Strategy for Predicting Radical Scavenging Potential
by Davide Zeppilli, José Ferraz-Caetano, M. Natália D. S. Cordeiro and Laura Orian
From Crystalline Frameworks to Dynamic Networks: Artificial Intelligence-Guided Design of Metal–Organic Materials
by Yunke Yang, Ruijie Jiao, Siqi Deng, Gonghua Hong and Junling Guo
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