通用可解释的反应条件预测与开放的反应条件数据集和反应中心的无监督学习
Xiaorui Wang1,2, Chang-Yu Hsieh3, Xiaodan Yin1,2
1Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macao, 999078, China.
Research (Washington, D.C.)
|October 18, 2023
概括
深度学习 (DL) 模型现在可以预测化学合成的反应条件 (RCs). 一个新的基于变压器的模型,Parrot,为RC预测提供了更高的准确性和可解释性,加速了药物和材料的发现.
科学领域:
- 计算化学是一种计算化学.
- 机器学习在化学中的应用
- 药物发现和材料科学
背景情况:
- 深度学习 (DL) 加快了药物和材料的发现,但往往缺乏反应条件 (RC) 预测能力.
- 目前用于RC预测的DL方法面临挑战,包括有限的标准化数据集,不充分的一般模型和糟糕的解释性.
研究的目的:
- 开发一种强大且可解释的DL模型,用于预测反应条件.
- 创建标准化的数据集,用于对比RC预测模型.
- 为了提高基于DL的RC预测的准确性,概括性和解释性.
主要方法:
- 创建两个标准化反应条件 (RC) 数据集,涵盖不同的反应类.
- 开发Parrot,一种基于变压器的模型,用于预测催化剂,溶剂和其他试剂.
- 为变压器架构实施特定的预训练方法和培训策略.
主要成果:
- 与之前的模型相比,Parrot在RC的前三大预测准确度中实现了高达13.44%的改进.
- 预测温度的平均绝对误差减少了大约4°C.
- 证明了强大的概括能力和卓越的跨化学空间预测准确性.
- 注意力分析证实了Parrot捕获关键化学信息并提供可解释的预测的能力.
结论:
- 拟议的基于变压器的模型Parrot有效地解决了DL辅助合成规划中的局限性.
- 为反应条件提供可靠,可概括和可解释的建议,即使使用不同的数据集.
- 这项工作突出了预训练的神经网络在化学中实现多功能RC预测的潜力.
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