通向闪亮未来之路:为 2050 年的计算物理化学和生物物理学奠定基础

Denys Biriukov*,  and , Robert Vácha*, 
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引用次数: 0

摘要

在过去的四分之一个世纪里,分子动力学(MD)领域经历了显著的变革,软件、硬件和基础方法的大幅提升推动了这一变革。在本《视角》中,我们将探讨分子动力学模拟的未来发展轨迹及其在 2050 年的可能前景。我们强调了人工智能(AI)在塑造 MD 以及更广泛的计算物理化学领域的未来中的关键作用。我们概述了对此类技术的无缝整合至关重要的关键战略和举措。我们的讨论深入探讨了多尺度建模、对不断增长的数据洪流的巧妙管理、集中式模拟数据库的建立,以及这些资源库的自主完善、交叉验证和自我扩展等主题。要成功实现这些进步,需要科学的透明度、谨慎乐观地解读人工智能驱动的模拟及其分析,以及在进行人工智能增强型大数据探索的同时,优先考虑以知识为动力的研究。历史提醒我们,技术进步的轨迹可能是不可预知的,而本《视角》则为做好准备和采取积极措施提供了指导,旨在引导未来的进步朝着最有益、最成功的方向发展。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Pathways to a Shiny Future: Building the Foundation for Computational Physical Chemistry and Biophysics in 2050

In the last quarter-century, the field of molecular dynamics (MD) has undergone a remarkable transformation, propelled by substantial enhancements in software, hardware, and underlying methodologies. In this Perspective, we contemplate the future trajectory of MD simulations and their possible look at the year 2050. We spotlight the pivotal role of artificial intelligence (AI) in shaping the future of MD and the broader field of computational physical chemistry. We outline critical strategies and initiatives that are essential for the seamless integration of such technologies. Our discussion delves into topics like multiscale modeling, adept management of ever-increasing data deluge, the establishment of centralized simulation databases, and the autonomous refinement, cross-validation, and self-expansion of these repositories. The successful implementation of these advancements requires scientific transparency, a cautiously optimistic approach to interpreting AI-driven simulations and their analysis, and a mindset that prioritizes knowledge-motivated research alongside AI-enhanced big data exploration. While history reminds us that the trajectory of technological progress can be unpredictable, this Perspective offers guidance on preparedness and proactive measures, aiming to steer future advancements in the most beneficial and successful direction.

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来源期刊
CiteScore
3.70
自引率
0.00%
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0
期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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Issue Publication Information Issue Editorial Masthead Roundabout Mechanism of Ion–Molecule Nucleophilic Substitution Reactions Ultrafast Spin Relaxation of Charge Carriers in Strongly Quantum Confined Methylammonium Lead Bromide Perovskite Magic-Sized Clusters Direct Detection of Bound Water in Hydrated Powders of Lysozyme by Differential Scanning Calorimetry
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