通过对比的表示学习和循环中的人来增强化学反应搜索
Youngchun Kwon1, Hyunjeong Jeon1, Joonhyuk Choi1
1Samsung Advanced Institute of Technology, Samsung Electronics Co. Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon, Republic of Korea.
Journal of cheminformatics
|April 11, 2025
概括
本研究引入了化学反应数据库的智能搜索系统,通过用户反简化了结果增强. 它通过将搜索结果与用户需求对齐来改进化学反应发现.
科学领域:
- 化学 化学 化学
- 计算机科学 计算机科学
- 数据科学数据科学数据科学
背景情况:
- 化学反应数据库对于合成计划至关重要.
- 对反应数据库进行手动查询的制定是具有挑战性和耗时的.
- 现有的搜索方法缺乏适应用户特定需求的适应性.
研究的目的:
- 开发一个智能化学反应搜索系统,简化结果增强.
- 改进搜索结果与用户偏好和需求的调整.
- 为反应数据库提供了复杂查询公式的替代方案.
主要方法:
- 纳入对比表示学习以将反应记录嵌入为数值向量.
- 减小维度的应用,以实现高效的向量压缩和搜索.
- 整合人类在循环中的技术,以通过用户反来代地完善表示模型.
主要成果:
- 拟议的系统有效地根据用户的二进制评分来完善搜索结果.
- 实验调查表明,化学反应搜索准确度得到了提高.
- 该系统增强了相关反应记录的发现,特别是对于具有有限明确知识的用户来说.
结论:
- 智能搜索系统简化和增强化学反应的发现.
- 该方法提供了一个以用户为中心的方法,灵感来自推系统.
- 这种方法有助于化学家在没有复杂查询工程的情况下有效地找到相关的反应.
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