# Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials

arXiv: https://arxiv.org/abs/2403.09811 · HTML: https://mlsanity.com/paper/2403.09811/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 6 of its 31 references that are in the map.
- First posted on arXiv 14 Mar 2024.

## Builds on (most cited first, 6 of 6)

- [Distilling the Knowledge in a Neural Network](https://mlsanity.com/paper/1503.02531/) (2015)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials](https://mlsanity.com/paper/2211.16486/) (2022)
- [The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture](https://mlsanity.com/paper/2311.00341/) (2023)

## Built on by (most cited first, 1 of 1)

- [Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations](https://mlsanity.com/paper/2506.14850/) (2025)

## Abstract (arXiv)

Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use of density functional theory calculations, and consequently, the use of machine-learned potentials is becoming increasingly prevalent in atomic structure simulations. In this communication, we show the results of adjusting and fine-tuning the pretrained EquiformerV2 model from the Open Catalyst Project to infer adsorption energies of *OH and *O on the out-of-domain high-entropy alloy Ag-Ir-Pd-Pt-Ru. By applying an energy filter based on the local environment of the binding site the zero-shot inference is markedly improved and through few-shot fine-tuning the model yields state-of-the-art accuracy. It is also found that EquiformerV2, assuming the role of general machine learning potential, is able to inform a smaller, more focused direct inference model. This knowledge distillation setup boosts performance on complex binding sites. Collectively, this shows that foundational knowledge learned from ordered intermetallic structures, can be extrapolated to the highly disordered structures of solid-solutions. With the vastly accelerated computational throughput of these models, hitherto infeasible research in the high-entropy material space is now readily accessible.