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...
Journal of chemical information and modeling
39874212
In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-re...
Journal of chemical information and modeling
39869197
Drug-drug interaction can lead to diminished therapeutic effects or increased toxicity, posing significant risks, especially in polypharmacy, and cytochrome P450 plays an indispensable role in this interaction. Cytochrome P450, responsible for the me...
Journal of chemical information and modeling
39862160
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...
Neural networks : the official journal of the International Neural Network Society
39817983
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 theory and computation
39815393
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...
Journal of chemical information and modeling
39772654
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
39753520
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...