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Jul 24

Accurate and scalable exchange-correlation with deep learning

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to approximate the unknown exchange-correlation (XC) functional. The traditional paradigm for improving accuracy has relied on increasingly elaborate hand-crafted functional forms. This approach has led to a longstanding trade-off between computational efficiency and accuracy, which remains insufficient for reliable predictive modelling of laboratory experiments. Here we introduce Skala, a deep learning-based XC functional that surpasses state-of-the-art hybrid functionals in accuracy across the main-group chemistry benchmark set GMTKN55 with an error of 2.8 kcal/mol, while retaining the lower computational cost characteristic of semi-local DFT. This demonstrated departure from the historical trade-off between accuracy and efficiency is enabled by learning non-local representations of electronic structure directly from data, bypassing the need for increasingly costly hand-engineered features. Leveraging an unprecedented volume of high-accuracy reference data from wavefunction-based methods, we establish that modern deep learning enables systematically improvable neural exchange-correlation models as training datasets expand, positioning first-principles simulations to become progressively more predictive.

microsoft Microsoft
·
Apr 20 2

ASCIIBench: Evaluating Language-Model-Based Understanding of Visually-Oriented Text

Large language models (LLMs) have demonstrated several emergent behaviors with scale, including reasoning and fluency in long-form text generation. However, they continue to struggle with tasks requiring precise spatial and positional reasoning. ASCII art, a symbolic medium where characters encode structure and form, provides a unique probe of this limitation. We introduce ASCIIBench, a novel benchmark for evaluating both the generation and classification of ASCII-text images. ASCIIBench consists of a filtered dataset of 5,315 class-labeled ASCII images and is, to our knowledge, the first publicly available benchmark of its kind. Alongside the dataset, we release weights for a fine-tuned CLIP model adapted to capture ASCII structure, enabling the evaluation of LLM-generated ASCII art. Our analysis shows that cosine similarity over CLIP embeddings fails to separate most ASCII categories, yielding chance-level performance even for low-variance classes. In contrast, classes with high internal mean similarity exhibit clear discriminability, revealing that the bottleneck lies in representation rather than generational variance. These findings position ASCII art as a stress test for multimodal representations and motivate the development of new embedding methods or evaluation metrics tailored to symbolic visual modalities. All resources are available at https://github.com/ASCIIBench/ASCIIBench.

  • 9 authors
·
Dec 1, 2025