IEEE

XMolCap: Advancing Molecular Captioning Through Multimodal Fusion and Explainable Graph Neural Networks

Abstract: Large language models (LLMs) have significantly advanced computational biology by enabling the integration of molecular, protein, and natural language data to accelerate drug discovery.
C&EN

Orbital Alignment as a Key Determinant of Nanotransport in Molecular Tunnel Junctions Despite Fermi Level Pinning: Exponential Correlation with Molecule–Electrode Coupling

Department of Materials Science and Engineering, Guangdong Provincial Key Laboratory of Materials and Technologies for Energy Conversion (MATEC), Guangdong Technion-Israel Institute of Technology, 241 ...
IEEE

Variational Quantum Circuits for Molecular Classification Using Graph Neural Network

Abstract: The study explores the integration of quantum-enhanced feature mapping and optimization within Graph Neural Networks (GNNs) for molecular classification tasks. Utilizing IBM's Qiskit ...
C&EN

Molecular Property Prediction Based on Improved Graph Transformer Network and Multitask Joint Learning Strategy

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...