加快用于工业应用的基于串式生成的化学反应模型的推断
Mikhail Andronov1, Natalia Andronova2, Michael Wand3,4
1IDSIA, USI, SUPSI, Lugano, Switzerland. mikhail.andronov@idsia.ch.
Journal of cheminformatics
|March 11, 2025
概括
我们使用投机解码加速变压器模型进行化学合成预测. 这种3X更快的方法提高了反应预测和逆合成,提高了工业应用性.
科学领域:
- 计算化学是一种计算化学.
- 化学领域的人工智能
背景情况:
- 变压器模型在化学反应预测和逆合成方面达到很高的准确性.
- 缓慢的推断速度阻碍了这些模型在计算机辅助合成规划中的实际应用.
研究的目的:
- 为了加速基于变压器的SMILES-to-SMILES转换模型的推断速度.
- 增强这些模型在反应预测和回合成中的实用性,用于合成规划.
主要方法:
- 应用投机解码与化学特定的起草策略的分子变压器.
- 引入了投机性光束搜索,以加速单步逆合成中多个前体SMILES的生成.
主要成果:
- 实现了反应产品预测和单步逆合成的3倍以上的快速推断.
- 在加速过程中保持无损的准确性.
- 改进了变压器模型的可扩展性和工业应用性.
结论:
- 投机解码和投机光束搜索显著提高了变压器模型的化学合成规划效率.
- 这些进展增加了在合成化学中广泛采用先进的人工智能模型的潜力.
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