ConSolv可预测66种有机溶剂中分子的溶剂化自由能,且支持跨溶剂泛化。
ConSolv: Solvent-Conditional Machine Learning Implicit Solvent Potential

- 用注意力机制构建溶剂嵌入模块,实现溶剂条件下的分子相互作用建模。
- 在66种有机溶剂上训练的模型,溶剂化自由能预测误差低于经典显式溶剂方法。
- 可解释性强,适用于有机合成与电池材料等非水环境研究者。
隐式溶剂机器学习势(MLPs)为分子模拟提供了高精度与高效率的桥梁。然而,现有模型多集中于水相环境,忽略了有机合成和电池技术中非水溶剂的重要作用。本文提出ConSolv,一种溶剂条件化的隐式溶剂MLP架构,通过基于注意力的溶剂嵌入模块显式建模溶剂对溶质相互作用的影响。结合实验溶剂化自由能数据与从头算数据,训练出一个可跨66种常见有机溶剂迁移的单一隐式溶剂MLP。ConSolv在多个溶剂化自由能基准测试中优于经典显式溶剂方法及部分从头算隐式溶剂方法,并展现出对未见溶剂的泛化能力。此外,该模型在氯仿中γ-氟代醇分子的核磁共振(NMR)数据预测上与实验高度一致。ConSolv架构可扩展至更广化学空间与不同训练策略,其注意力设计支持可解释人工智能分析,有助于揭示复杂的溶剂依赖性分子相互作用。
原文摘要 · Abstract (English)
Implicit solvent machine learning potentials (MLPs) offer a powerful route to bridging the gap between accuracy and efficiency in molecular simulations. However, existing models have largely focused on aqueous environments, overlooking the diverse and important roles of non-aqueous solvents in areas such as organic synthesis and battery technology. Here, we present ConSolv, a solvent-conditional MLP architecture that explicitly incorporates solvent effects on solute interactions through an attention-based solvent-embedding block. By combining experimental solvation free energy data with ab initio data, we train a single implicit solvent MLP that is transferable across 66 common organic solvents. ConSolv outperforms classical explicit solvent methods and selected ab initio implicit solvent approaches across multiple solvation free energy benchmarks, and demonstrates generalization to unseen solvents. Beyond solvation free energies, the model shows close agreement with experimental nuclear magnetic resonance (NMR) data for $γ$-fluorohydrin molecules in chloroform. ConSolv's architecture is readily extensible to broader chemical spaces and alternative training strategies, while its attention-based design supports explainable artificial intelligence (AI) analysis that can help elucidate complex, solvent-dependent molecular interactions.
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