Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulations: Datasets and models

Description of datasets

This repository provides train/validation/test splits of atomistic datasets used to train and evaluate ICTP (Irreducible Cartesian Tensor Potential) models for molecular and biomolecular simulations. Each structure includes:

Atomic positions in Å

Total energies in eV

Atomic forces in eV/Å

Total charges in units of e

These quantities were used directly for training and evaluating ICTP models.

These datasets are largely based on SPICE-v2 and are derived from first-principles reference calculations.

A detailed description of dataset curation, reference level of theory, and evaluation is provided in the accompanying paper:

Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulations

Description of models

All models used in the experiments are ICTP models, including:

ICTP-LR(S), ICTP-LR(M), ICTP-LR(L) (with explicit long-range electrostatics and dispersion)

ICTP-SR(M) (short-range model)

Examples for training ICTP models with the curated datasets are provided in the official ICTP repository:

https://github.com/nec-research/ictp/blob/main/examples/run_training_SPICE.py

Examples for running molecular dynamics simulations with trained ICTP models (including input geometries) are available at:

https://github.com/nec-research/ictp/tree/main/examples/dimos

Please cite the preprint in any work that uses these datasets or ICTP models with explicit long-range electrostatics and dispersion if you find them useful.

数据集说明
本仓库提供了用于训练和评估分子与生物分子模拟所用不可约笛卡尔张量势（Irreducible Cartesian Tensor Potential，简称ICTP）模型的原子级数据集的训练集、验证集与测试集划分方案。每个结构包含以下数据：
- 原子位置（单位：埃（Å））
- 总能量（单位：电子伏特（eV））
- 原子受力（单位：电子伏特每埃（eV/Å））
- 总电荷（单位：元电荷（e））

上述物理量可直接用于ICTP模型的训练与评估。
本数据集主要基于SPICE-v2数据集，源自第一性原理参考计算。
关于数据集整理流程、参考理论方法与评估方案的详细说明，请参见配套论文：
《面向生物分子模拟的显式长程相互作用通用机器学习势函数的性能表现》

模型说明
本实验中使用的全部模型均为ICTP模型，具体包括：
- ICTP-LR(S)、ICTP-LR(M)、ICTP-LR(L)（均带有显式长程静电与色散相互作用）
- ICTP-SR(M)（短程模型）

使用本整理数据集训练ICTP模型的示例代码，已发布于官方ICTP仓库：
https://github.com/nec-research/ictp/blob/main/examples/run_training_SPICE.py

使用训练完成的ICTP模型运行分子动力学模拟的示例（包含输入几何结构）可在以下地址获取：
https://github.com/nec-research/ictp/tree/main/examples/dimos

若您在研究中使用本数据集或带有显式长程静电与色散相互作用的ICTP模型，请引用该预印本。