相关论文: Recent advances in artificial intelligence for ret…
Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…
Genetic algorithms are considered as one of the most efficient search techniques. Although they do not offer an optimal solution, their ability to reach a suitable solution in considerably short time gives them their respectable role in…
Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the…
Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules…
Algorithmic composition is the partial or total automation of the process of music composition by using computers. Since the 1950s, different computational techniques related to Artificial Intelligence have been used for algorithmic…
Epigenetics encompasses mechanisms that can alter the expression of genes without changing the underlying genetic sequence. The epigenetic regulation of gene expression is initiated and sustained by several mechanisms such as DNA…
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…
Artificial Intelligence (AI) is gradually changing the practice of surgery with the advanced technological development of imaging, navigation and robotic intervention. In this article, the recent successful and influential applications of…
The notion of refinement plays an important role in software engineering. It is the basis of a stepwise development methodology in which the correctness of a system can be established by proving, or computing, that a system refines its…
Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extends to technical challenges within science and engineering,…
Artificial intelligence is accelerating a new era of food innovation, connecting data from farm to consumer to improve formulation, processing, and health outcomes. Recent advances in deep learning, natural language processing, and…
Artificial intelligence (AI) has emerged as a transformative and versatile tool, breaking new frontiers across scientific domains. Among its most promising applications, AI research is blossoming in concrete science and engineering, where…
Automated chemical synthesis carries great promises of safety, efficiency and reproducibility for both research and industry laboratories. Current approaches are based on specifically-designed automation systems, which present two major…
Reactive distillation is a special distillation technology based on the coupling of chemical reaction and distillation. It has the characteristics of low energy consumption and high separation efficiency. However, because the combination of…
Recent advances in artificial intelligence (AI) have achieved human-scale speed and accuracy for classification tasks. In turn, these capabilities have made AI a viable replacement for many human activities that at their core involve…
Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current chemical synthesis practices emphasize…
In the times we live in today, humanity faces unprecedented environmental challenges. The emergence of artificial intelligence (AI) has opened new doors in our collective efforts to address our planet's pressing problems; however, many have…
The field of artificial intelligence (AI) is witnessing a recent upsurge in research, tools development, and deployment of applications. Multiple software companies are shifting their focus to developing intelligent systems; and many others…
The immense technological progress in artificial intelligence research and applications is increasingly drawing attention to the environmental sustainability of such systems, a field that has been termed Green AI. With this contribution we…
A general methodology is proposed to engineer a system of interacting components (particles) which is able to self-regulate their concentrations in order to produce any prescribed output in response to a particular input. The methodology is…