Journal of chemical information and modeling
Jan 25, 2025
Accurately predicting activation energies is crucial for understanding chemical reactions and modeling complex reaction systems. However, the high computational cost of quantum chemistry methods often limits the feasibility of large-scale studies, le...
Journal of chemical theory and computation
Jan 15, 2025
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered by t...
Artificially synthesized DNA holds significant promise in addressing fundamental biochemical questions and driving advancements in biotechnology, genetics, and DNA digital data storage. Rapid and precise electric identification of these artificial DN...
Neural networks : the official journal of the International Neural Network Society
Jan 8, 2025
Attention mechanisms have revolutionized natural language processing. Combining them with quantum computing aims to further advance this technology. This paper introduces a novel Quantum Mixed-State Self-Attention Network (QMSAN) for natural language...
Journal of chemical information and modeling
Jan 7, 2025
Antioxidant peptides (AOPs) hold great promise for mitigating oxidative-stress-related diseases, but their discovery is hindered by inefficient and time-consuming traditional methods. To address this, we developed an innovative framework combining ma...
Journal of chemical theory and computation
Jan 3, 2025
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several ti...
The introduction of quantum computing has transformed the setting of information technology, bringing both unprecedented opportunities and significant challenges. As quantum technologies continue to evolve, addressing their implications for software ...
The Quantum Computing for Drug Discovery Challenge, held at the 42nd International Conference on Computer-Aided Design (ICCAD) in 2023, was a multi-month, research-intensive competition. Over 70 teams from more than 65 organizations from 12 different...
PURPOSE: Drug-induced liver injury, or DILI, affects numerous patients and also presents significant challenges in drug development. It has been attempted to predict DILI of a chemical by in silico approaches, including data-driven machine learning m...
Neural networks : the official journal of the International Neural Network Society
Dec 6, 2024
Quantum computing models have propelled advances in many application domains. However, in the field of natural language processing (NLP), quantum computing models are limited in representation capacity due to the high linearity of the underlying quan...
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