The ever-increasing demand for novel materials with superior properties inspires retrofitting
traditional research paradigms in the era of artificial intelligence and automation. An …

Conspectus In chemistry and materials science, researchers and engineers discover,
design, and optimize chemical compounds or materials with their professional knowledge …

An adaptive neural decision tree is investigated to recognize electroencephalogram (EEG)
emotion signal with ability of intelligently selecting network structure. Firstly, to overcome …

Machine learning is increasingly applied to improve the efficiency and accuracy of molecular
dynamics (MD) simulations. Although the growth of distributed computer clusters has …

There exists a broad class of sequencing problems in soft materials such as proteins and
polymers that can be formulated as a heuristic search that involves decision making akin to …

Finding optimal parameters for force fields used in molecular simulation is a challenging and
time-consuming task, partly due to the difficulty of tuning multiple parameters at once …

Several neurodegenerative disorders arise from the abnormal protein aggregation in the
nervous tissue leading tointracellular inclusions or extracellular aggregates in specific brain …

Defect dynamics in materials are of central importance to a broad range of technologies from
catalysis to energy storage systems to microelectronics. Material functionality depends …

Parallel cascade selection molecular dynamics (PaCS-MD) is an enhanced conformational
sampling method conducted as a “repetition of time leaps in parallel worlds”, comprising …

Posttranslational modifications (PTMs) are an integral component to how cells respond to
perturbation. While experimental advances have enabled improved PTM identification …