Beyond MD17: the reactive xxMD dataset
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Abstract (arXiv)
System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFFs models is the MD17 dataset and its subsequent extension. These datasets comprise geometries from the equilibrium region of the ground electronic state potential energy surface, sampled from direct adiabatic dynamics. However, many chemical reactions involve significant molecular geometrical deformations, for example, bond breaking. Therefore, MD17 is inadequate to represent a chemical reaction. To address this limitation in MD17, we introduce a new dataset, called Extended Excited-state Molecular Dynamics (xxMD) dataset. The xxMD dataset involves geometries sampled from direct non-adiabatic dynamics, and the energies are computed at both multireference wavefunction theory and density functional theory. We show that the xxMD dataset involves diverse geometries which represent chemical reactions. Assessment of NFF models on xxMD dataset reveals significantly higher predictive errors than those reported for MD17 and its variants. This work underscores the challenges faced in crafting a generalizable NFF model with extrapolation capability.
Key facts. Cited by 6 papers in the map (data through 14 Oct 2026). Builds on 7 of its 36 references that are in the map. First posted on arXiv 22 Aug 2023.
Builds on
7 of 36 references.
References · 7
- 2021E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentialscited by 708
- 2017SchNet: A continuous-filter convolutional neural network for modeling quantum interactionscited by 571
- 2022MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fieldscited by 474
- 2021Equivariant message passing for the prediction of tensorial properties and molecular spectracited by 441
- 2022Learning Local Equivariant Representations for Large-Scale Atomistic Dynamicscited by 256
- 2020Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Moleculescited by 255
- 2022The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentialscited by 101
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Citing papers per year: 2023: 1; 2024: 2; 2025: 2; 2026: 1.
6 papers.
- 2023Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materialscited by 13
- 2025How simple can you go? An off-the-shelf transformer approach to molecular dynamicscited by 10
- 2024Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfercited by 3
- 2025Hierarchical geometric deep learning enables scalable analysis of molecular dynamicscited by 1
- 2024Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networkscited by 0
- 2026Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentialscited by 0
- 2026Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials9 May 2026
- 2025Hierarchical geometric deep learning enables scalable analysis of molecular dynamics6 Dec 2025
- 2025How simple can you go? An off-the-shelf transformer approach to molecular dynamics3 Mar 2025
- 2024Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfer29 Oct 2024
- 2024Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks1 Jun 2024
- 2023Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials8 Dec 2023