Benchmark Dataset for Catalysis on 2D MXenes

Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti$_2$CT$_y$ MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational cost. To address this challenge, we generate a comprehensive dataset of 50,000 DFT calculations for training and 10,000 for testing, encompassing both Ti$_2$CT$_y$ MXene configurations and molecular systems, along with an additional test dataset with 1000 genuinely new, larger systems to investigate how well models generalise. We train and validate widely used and competitive machine learning interatomic potential (MLIP) models, including EquiformerV2, MACE, MatRIS, and UPET, that accurately predict atomic forces and formation energies -- quantities that DFT must repeatedly compute for structural and catalytic investigations -- for these 2D materials. This combined DFT-ML framework achieves computational acceleration on the order of approximately $1-4 \cdot 10^3$ (on a CPU) while maintaining desired-level accuracy (approximately +/- $10$ meV/A for forces and approximately +/- $1$ meV for per-atom energies), paving the way for more efficient investigations of MXene catalytic behaviour. Moreover, we perform an extensive qualitative evaluation of the trained models, showcasing the importance of comprehensive simulation-based comparison beyond benchmark metrics. The dataset and the trained models with the code are available at https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.

Generating Symmetric Materials using Latent Flow Matching

Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff positions. We follow ADiT and perform generative modelling in latent space, adapted to our symmetry-aware representation. By forcing the output of the generative model to adhere to the symmetry restrictions imposed by the generated crystal's space group and each atom's Wyckoff-position, the generated materials exhibit more realistic symmetry properties. We benchmark our method against both symmetry-aware and symmetry-agnostic models for materials generation and show competitive performance, generating stable, symmetric materials with a simple Transformer architecture.

Model Stitching by Functional Latent Alignment

Evaluating functional similarity involves quantifying the degree to which independently trained neural networks learn functionally similar representations. Reliably inferring the functional similarity of these networks remains an open problem with far-reaching implications for AI. Model stitching has emerged as a promising paradigm, where an optimal affine transformation aligns two models to solve a task, with the stitched model serving as a proxy for functional similarity. In this work, we draw inspiration from the knowledge distillation literature and propose Functional Latent Alignment (FuLA) as a novel optimality condition for model stitching. We revisit previously explored functional similarity testbeds and introduce a new one, based on which FuLA emerges as an overall more reliable method of functional similarity. Specifically, our experiments in (a) adversarial training, (b) shortcut training and, (c) cross-layer stitching, reveal that FuLA is less prone to artifacts tied to training on task cues while achieving non-trivial alignments that are missed by stitch-level matching.