Human intellectual restlessness originates from the need for knowledge of the modern world. The financial world is struggling to prototype accurate and fast data at low risk. The quantum approach to finance can support this desire. The goal of this p...
Journal of chemical information and modeling
38916580
We examined pretraining tasks leveraging abundant labeled data to effectively enhance molecular representation learning in downstream tasks, specifically emphasizing graph transformers to improve the prediction of ADMET properties. Our investigation ...
Rare tautomeric forms of nucleobases can lead to Watson-Crick-like (WC-like) mispairs in DNA, but the process of proton transfer is fast and difficult to detect experimentally. NMR studies show evidence for the existence of short-time WC-like guanine...
Many drug molecules contain functional groups, resulting in a torsional barrier corresponding to rotation around the bond linking the fragments. In medicinal chemistry and pharmaceutical sciences, inclusive of drug design studies, the exact calculati...
Journal of chemical information and modeling
39013438
Computational approaches are widely applied in drug discovery to explore properties related to bioactivity, physiochemistry, and toxicology. Over at least the last 20 years, the exploitation of machine learning on molecular data sets has been used to...
Neural networks : the official journal of the International Neural Network Society
39003982
Quantum Architecture Search (QAS) has shown significant promise in designing quantum circuits for Variational Quantum Algorithms (VQAs). However, existing QAS algorithms primarily explore circuit architectures within a discrete space, which is inhere...
Journal of chemical information and modeling
39177478
Artificial intelligence (AI) has emerged as a pivotal force in enhancing productivity across various sectors, with its impact being profoundly felt within the pharmaceutical and biotechnology domains. Despite AI's rapid adoption, its integration into...
We are witnessing a steep increase in model development initiatives in genomics that employ high-end machine learning methodologies. Of particular interest are models that predict certain genomic characteristics based solely on DNA sequence. These mo...
Journal of chemical information and modeling
39259968
Unraveling the reaction pathway of photoinduced reactions poses a great challenge owing to its complexity. Recently, graph theory-based machine learning combined with nonadiabatic molecular dynamics (NAMD) has been applied to obtain the global reacti...