跨学科的观点,在化学跨越人工智能的潜力
Austin M Mroz1,2, Annabel R Basford1, Friedrich Hastedt3
1Department of Chemistry, Imperial College London, London W12 0BZ, UK. k.jelfs@imperial.ac.uk.
Chemical Society reviews
|April 25, 2025
概括
人工智能 (AI) 正在通过加速模拟,实现发现和自动化实验来改变化学研究. 不同的专家观点强调了人工智能在各种化学学科中日益增长的影响.
科学领域:
- 化学 化学 化学
- 计算机科学 计算机科学
- 材料科学 材料科学 材料科学
- 药物发现 药物发现 药物发现
- 催化剂是一种催化剂.
背景情况:
- 人工智能 (AI) 越来越多地被用于化学研究.
- 利用人工智能进行数据驱动的洞察和预测模型的出版物正在增加.
- 人工智能影响分子表示,生成模型和实验自动化.
研究的目的:
- 介绍关于人工智能对化学的影响的不同观点.
- 探索AI在计算,发现和实验支持中的作用.
- 为加速人工智能驱动的化学研究讨论挑战和重新定义问题.
主要方法:
- 汇编了实验化学,计算化学,计算机科学和工程专家的十种不同的观点.
- 在药物发现,催化,化学自动化,化学物理和材料化学方面分析AI应用.
- 讨论包括人工智能用于计算,促进发现,支持实验和启用技术等主题.
主要成果:
- 人工智能正在加速模拟和探索化学空间.
- 人工智能有助于实验规划和实验室自动化.
- 人工智能的各种应用在药物发现,催化和材料科学中很明显.
结论:
- 人工智能是化学研究各个方面的变革力量.
- 解决挑战和重新定义问题是最大限度地提高人工智能的影响的关键.
- 跨学科的合作对于在化学领域推进人工智能至关重要.
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