Accurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help of machine learning computational techniques such as...
Criticality is deeply related to optimal computational capacity. The lack of a renormalized theory of critical brain dynamics, however, so far limits insights into this form of biological information processing to mean-field results. These methods ne...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Artificial intelligence (AI) consists of a synergistic assembly of enhanced optimization strategies with wide application in drug discovery and development, providing advanced tools for promoting cost-effectiveness throughout drug life cycle. Specifi...
With the rapid development of proteomics and the rapid increase of target molecules for drug action, computer-aided drug design (CADD) has become a basic task in drug discovery. One of the key challenges in CADD is molecular representation. High-qual...
Full-quantum mechanics (QM) calculations are extraordinarily precise but difficult to apply to large systems, such as biomolecules. Motivated by the massive demand for efficient calculations for large systems at the full-QM level and by the significa...
Atomic charges play a very important role in drug-target recognition. However, computation of atomic charges with high-level quantum mechanics (QM) calculations is very time-consuming. A number of machine learning (ML)-based atomic charge prediction ...
Quantum mechanical predictive modelling in chemistry and biology is often hindered by the long time scales and large system sizes required of the computational model. Here, we employ the kernel regression machine learning technique to construct an an...
Many natural substances and drugs are radical scavengers that prevent the oxidative damage to fundamental cell components. This process may occur via different mechanisms, among which, one of the most important, is hydrogen atom transfer. The feasibi...
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Jan 13, 2016
Enlarging upon experiments and analysis that I did jointly some years ago, in which artificial (symbolic, neural-net and pattern) learning and generalization were compared with that of humans, I will emphasize the role of imagination (or lack thereof...
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