# Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

arXiv: https://arxiv.org/abs/2606.18691 · HTML: https://mlsanity.com/paper/2606.18691/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 39 of its 85 references that are in the map.
- First posted on arXiv 17 Jun 2026.

## Builds on (most cited first, 30 of 39)

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- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [The Lottery Ticket Hypothesis: Finding Sparse, Trainable Neural Networks](https://mlsanity.com/paper/1803.03635/) (2018)
- [Learning both Weights and Connections for Efficient Neural Networks](https://mlsanity.com/paper/1506.02626/) (2015)
- [Pruning Filters for Efficient ConvNets](https://mlsanity.com/paper/1608.08710/) (2016)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [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)
- [Rethinking the Value of Network Pruning](https://mlsanity.com/paper/1810.05270/) (2018)
- [Learning Sparse Neural Networks through L0 Regularization](https://mlsanity.com/paper/1712.01312/) (2017)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Learning Structured Sparsity in Deep Neural Networks](https://mlsanity.com/paper/1608.03665/) (2016)
- [Sparsity in Deep Learning: Pruning and growth for efficient inference and training in neural networks](https://mlsanity.com/paper/2102.00554/) (2021)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
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- [Drawing Early-Bird Tickets: Towards More Efficient Training of Deep Networks](https://mlsanity.com/paper/1909.11957/) (2019)
- [Soft Threshold Weight Reparameterization for Learnable Sparsity](https://mlsanity.com/paper/2002.03231/) (2020)
- [SINDy-PI: A Robust Algorithm for Parallel Implicit Sparse Identification of Nonlinear Dynamics](https://mlsanity.com/paper/2004.02322/) (2020)
- [Bayesian Compression for Deep Learning](https://mlsanity.com/paper/1705.08665/) (2017)
- [Data-free parameter pruning for Deep Neural Networks](https://mlsanity.com/paper/1507.06149/) (2015)
- [Winning the Lottery with Continuous Sparsification](https://mlsanity.com/paper/1912.04427/) (2019)
- [Sparse DETR: Efficient End-to-End Object Detection with Learnable Sparsity](https://mlsanity.com/paper/2111.14330/) (2021)
- [SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials](https://mlsanity.com/paper/2209.10702/) (2022)

## Abstract (arXiv)

Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces. However, they often require domain-specific calibration due to physicochemical diversity as well as mismatches between practical computational settings and those used in constructing the pre-training data. To address this, we propose a sparsity-promoting fine-tuning method that selectively updates model parameters by exploiting the structural properties of E(3)-equivariant materials foundation models. On energy and force prediction tasks across molecular and crystalline benchmarks, our method matches or surpasses full fine-tuning and equivariant low-rank adaptation while updating only ~3~% of parameters, and in some cases as little as ~0.5~%. Beyond energy and force calibration, we further demonstrate task generalizability by applying our method to magnetic moment prediction and magnetism-aware total energy modeling. Finally, analysis of sparsity patterns reveals physically interpretable signatures, such as enhanced d-orbital contributions in transition metal systems. Overall, our results establish sparsity-promoting fine-tuning as a flexible and interpretable method for domain specialization of equivariant materials foundation models.