SO(3) equivariant graph neural networks have become the dominant paradigm for atomistic foundation models, achieving high accuracy and data efficiency by building rotational symmetry directly into the architecture. Yet the computational cost of their higher-order tensor operations creates a tough trade-off between model accuracy and inference efficiency. In this paper, we propose a structural pruning method for SO(3) equivariant atomistic foundation models to bridge this accuracy-efficiency gap. The pruning is applied along the channel and order dimensions, with each irreducible representation kept or removed as a complete block, thereby retaining SO(3) equivariance. Starting from a large checkpoint, the pruned model substantially reduces the inference cost while retaining higher accuracy than an independently trained small model. The pruned MACE-MP model outperforms the official from-scratch trained small model on 7 of 9 metrics on the Matbench Discovery leaderboard. In terms of efficiency, compressed MACE-MP and MACE-OFF models contain 1.5× to 4× fewer parameters and require 2.5× to 4× less pre-training compute than training a small model from scratch. For downstream applications, fine-tuning the pruned model reduces energy and force errors by 70.1% and 34.4% compared to training task-specific models from scratch across eight representative downstream datasets. We demonstrate that the method generalizes to other SO(3) equivariant architectures (SevenNet, eSCN) and can be combined with quantization and knowledge distillation for further gains.
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.
Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes. We present GEqTrain, a configuration-driven framework that separates dataset semantics, model composition, and training objectives. Raw data are mapped to typed node-, edge-, and graph-level fields, while model stacks, losses, and training workflows are assembled declaratively through Hydra configurations. A shared equivariant backbone and training infrastructure can therefore be retargeted to a new task primarily through configuration. We demonstrate this flexibility on three different problems handled within one software stack: coarse-grained-to-atomistic backmapping of biomolecular systems, prediction of NMR chemical shifts in molecular solids, and equivariant generative modeling. Our aim is not to surpass individually optimized task-specific systems, but to show that a shared representation and training infrastructure can achieve competitive accuracy across qualitatively different tasks at the cost of a configuration change. We further introduce GEqDiff, a generative extension based on equivariant flow matching. GEqDiff treats user-defined equivariant fields as first-class generation targets, jointly transporting Cartesian positions and non-scalar node fields spanning representations up to l=3 within a single equivariant flow. We validate this capability on a controlled synthetic benchmark inspired by protein secondary-structure motifs, showing that fields with heterogeneous transformation properties can be reconstructed jointly and with high fidelity. By reducing the software overhead of moving between predictive and generative, scalar and tensorial settings, GEqTrain aims to make equivariant modeling more reproducible, extensible, and reusable.
Daniele Angioletti, Marco Nobile, Vittorio Limongelli
Sparsely-activated Mixture-of-Experts (MoE) language models achieve remarkable inference efficiency by activating only a small fraction of parameters per token, yet their full expert banks reside in memory at all times, creating a prohibitive deployment bottleneck. Existing structured pruning methods, largely designed for dense transformers, assess expert importance using locally derived heuristics that are blind to the interdependent nature of MoE routing. We introduce MAESTRO (Markov-chain Approximated Expert Sparsification via Transition-based ROuting), a structured pruning framework designed for MoE architectures that models autoregressive expert activation trajectories as Ergodic Markov chains whose stationary distributions encode cross-layer dependencies, yielding a globally aware importance heuristic. Evaluated across five diverse domains including Safety, Bias, and Ethics, MAESTRO outperforms state-of-the-art baselines by up to 10.61% in average performance retention under a strict 50% compression regime, while exhibiting substantially lower cross-task variance, indicating that global, routing-congruent pruning produces models that generalize more consistently across heterogeneous tasks.