# Hessian-Informed Conformation Augmentation for Potential Energy Surface Curvature in Machine Learning Interatomic Potentials

arXiv: https://arxiv.org/abs/2609.05233 · HTML: https://mlsanity.com/paper/2609.05233/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 24 of its 56 references that are in the map.
- First posted on arXiv 4 Sep 2026.

## Builds on (most cited first, 24 of 24)

- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Machine Learning Force Fields](https://mlsanity.com/paper/2010.07067/) (2020)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [Pre-training via Denoising for Molecular Property Prediction](https://mlsanity.com/paper/2206.00133/) (2022)
- [Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs](https://mlsanity.com/paper/2302.03655/) (2023)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations](https://mlsanity.com/paper/2210.07237/) (2022)
- [GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets](https://mlsanity.com/paper/2204.02782/) (2022)
- [ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations](https://mlsanity.com/paper/2103.01436/) (2021)
- [Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials](https://mlsanity.com/paper/2207.12858/) (2022)
- [Fractional Denoising for 3D Molecular Pre-training](https://mlsanity.com/paper/2307.10683/) (2023)
- [Sliced Denoising: A Physics-Informed Molecular Pre-Training Method](https://mlsanity.com/paper/2311.02124/) (2023)
- [Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields](https://mlsanity.com/paper/2403.09549/) (2024)
- [Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians](https://mlsanity.com/paper/2501.09009/) (2025)
- [HIP: Hessian Interatomic Potentials without derivatives](https://mlsanity.com/paper/2509.21624/) (2025)
- [Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents](https://mlsanity.com/paper/2408.08006/) (2024)
- [Projected Hessian Learning: Fast Curvature Supervision for Accurate Machine-Learning Interatomic Potentials](https://mlsanity.com/paper/2603.04523/) (2026)

## Abstract (arXiv)

While machine-learning interatomic potentials (MLIPs) have successfully learned potential energy surfaces (PES) and atomic forces, many practical applications, such as vibrational analysis and transition state search, rely heavily on the PES Hessian. Yet standard MLIPs are trained on energy and forces only, and using the Hessian as an additional training objective requires backpropagation whose memory cost grows quadratically with the number of atoms. To address these limitations, we propose two Hessian-derived data augmentation schemes: isotropic Gaussian displacement (UniAug) and normal mode-weighted displacement (ModeAug). Both methods utilize simple Taylor expansions, generating physically grounded molecular structures with highly accurate energy and force labels. By preserving the underlying MLIP architecture and training procedure, this approach contributes to improving energy and force predictions in various benchmarks. Comprehensive evaluations across non-equilibrium and equilibrium datasets demonstrate that our approach enhances model accuracy where reference forces are large and training data are limited.