Related papers: Autonomous discovery in the chemical sciences part…
Classification of proteins based on their structure provides a valuable resource for studying protein structure, function and evolutionary relationships. With the rapidly increasing number of known protein structures, manual and…
We studied the long-term dynamics of evolutionary Swarm Chemistry by extending the simulation length ten-fold compared to earlier work and by developing and using a new automated object harvesting method. Both macroscopic dynamics and…
There has been considerable growth and interest in industrial applications of machine learning (ML) in recent years. ML engineers, as a consequence, are in high demand across the industry, yet improving the efficiency of ML engineers…
There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like…
Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…
Machine learning and deep learning techniques are contributing much to the advancement of science. Their powerful predictive capabilities appear in numerous disciplines, including chaotic dynamics, but they miss understanding. The main…
This systematic review focuses on analyzing the use of machine learning techniques for identifying and quantifying analytes in various electrochemical applications, presenting the available applications in the literature. Machine learning…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
We argue how AI can assist mathematics in three ways: theorem-proving, conjecture formulation, and language processing. Inspired by initial experiments in geometry and theoretical physics in 2017, we summarize how this emerging field has…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale…
Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…
Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…
The article is an historical overview of some of the major contributions from different areas of Science with which, for centuries, it has been built up a scientific, sound and consistent vision of the atom. Some experiments that led us to…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Artificial intelligence systems are transforming scientific discovery by accelerating specific research tasks, from protein structure prediction to materials design, yet remain confined to narrow domains requiring substantial human…
More than ever, technical inventions are the symbol of our society's advance. Patents guarantee their creators protection against infringement. For an invention being patentable, its novelty and inventiveness have to be assessed. Therefore,…