Neural networks : the official journal of the International Neural Network Society
Apr 4, 2025
In this study, we propose a novel modularized Quantum Neural Network (mQNN) model tailored to address the binary classification problem on the MNIST dataset. The mQNN organizes input information using quantum images and trainable quantum parameters e...
Simultaneous identification of natural and chemically modified DNA nucleotides at molecular resolution remains a pivotal challenge in genomic science. Despite significant advances in current sequencing technologies, the ability to identify subtle cha...
Journal of chemical information and modeling
Mar 27, 2025
Machine learning potentials (MLPs) have revolutionized molecular simulation by providing efficient and accurate models for predicting atomic interactions. MLPs continue to advance and have had profound impact in applications that include drug discove...
Journal of chemical information and modeling
Mar 20, 2025
The search for functional fluorescent organic materials can significantly benefit from the rapid and accurate predictions of photophysical properties. However, screening large numbers of potential fluorophore molecules in different solvents faces lim...
Chemphyschem : a European journal of chemical physics and physical chemistry
Feb 27, 2025
Accurate and efficient prediction of high energy ligand conformations is important in structure-based drug discovery for the exclusion of unrealistic structures in docking-based virtual screening and de novo design approaches. In this work, we constr...
The journal of physical chemistry letters
Feb 18, 2025
Infrared (IR) spectroscopy and Raman spectroscopy are powerful tools for probing protein and peptide structures due to their capability to provide molecular fingerprints. As a popular spectral simulation method, the quantum chemistry (QC) calculation...
Interest in HDAC3 inhibitors (HDAC3i) for pharmacological applications outside of cancer is growing. However, concerns regarding the possible mutagenicity of the commonly used hydroxamates (zinc-binding groups, ZBGs) are also increasing. Considering ...
Journal of chemical information and modeling
Feb 10, 2025
Computational enzyme design is a promising technique for producing novel enzymes for industrial and clinical needs. A key challenge that this technique faces is to consistently achieve the desired activity. Fundamental studies of natural enzymes reve...
Journal of chemical information and modeling
Jan 28, 2025
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
Jan 27, 2025
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...
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