Work

Automatic Refinement of Force Fields Based on Phase Diagrams

Year: 2026

Type: article

Abstract: Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are desirable but challenging to refine for complex interactions. To address this, we propose a force field refinement strategy with phase diagrams as top-down optimization targets based on automatic differentiation. Using gas-liquid coexistence as a paradigm, we employ an enhanced sampling technique and design a differentiable loss function to evaluate force fields' depiction of phase diagrams. The refined force fields produce gas-liquid phase diagrams matching well with targets for two modeling systems, moreover, phase-equilibrium chemical potentials are also automatically determined during the refinement process, which confirms our approach as an effective automated force field development framework for phase transition studies.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c02032

Authors: Bin Jin, Bin Han, Wei Feng, Kuang Yu, Shenzhen Xu

Institutions: Peking University, Tsinghua Shenzhen International Graduate School, ByteDance (China)

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Ministry of Science and Technology of the People's Republic of China

Awards: G226621781, G433225919, G4744647556