The days of tech giants buying up discrete chips are over. AI companies now need GPUs, CPUs, and everything in between. Ask anyone what Nvidia makes, and they're likely to first say "GPUs." For decades, the chipmaker has been defined by advanced parallel computing, and the emergence of generative AI and the resulting surge in demand for GPUs has been a boon for the company . But Nvidia's recent moves signal that it's looking to lock in more customers at the less compute-intensive end of the AI market--customers who don't necessarily need the beefiest, most powerful GPUs to train AI models, but instead are looking for the most efficient ways to run agentic AI software.

Large Language Model (LLM) inference on Central Processing Units (CPU) is challenging due to the vast quantities of Multiply-Add (MAD) matrix operations in the attention computations.

Edge computing processes data where it is generated, enabling faster decisions, lower bandwidth usage, and improved privacy. However, edge devices typically operate under strict constraints on processing power, memory, and energy consumption, making them unsuitable for large language models (LLMs). Fortunately, Small Language Models (SLMs) offer lightweight alternatives that bring AI inference to resource-constrained environments by significantly reducing computational cost while remaining suitable for specialization and customization. In this scenario, selecting the hardware platform that best balances performance and efficiency for SLM inference is challenging due to strict resource limitations. To address this issue, this study evaluates the inference performance and energy efficiency of commercial CPUs (Intel and ARM), GPUs (NVIDIA), and NPUs (RaiderChip) for running SLMs. GPUs, the usual platform of choice, are compared against commercial NPUs and recent multi-core CPUs. While NPUs leverage custom hardware designs optimized for computation, modern CPUs increasingly incorporate dedicated features targeting language-model workloads. Using a common execution framework and a suite of state-of-the-art SLMs, we analyze both maximum achievable performance and processing and energy efficiency across commercial solutions available for each platform. The results indicate that specialized backends outperform general-purpose CPUs, with NPUs achieving the highest performance by a wide margin. Bandwidth normalization proves essential for fair cross-architecture comparisons. Although low-power ARM processors deliver competitive results when energy usage is considered, metrics that combine performance and power (such as EDP) again highlight NPUs as the dominant architecture. These findings show that designs optimized for both efficiency and performance offer a clear advantage for edge workloads.

We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis, collation, and curation of molecule and crystal datasets, (2) integrated workflows for model training and inference, (3) crystal parameterization and representation, (4) crystal structure sampling and optimization, (5) end-to-end differentiable crystal sampling, construction and analysis. Our modular functions can be integrated into existing workflows or combined and used to build novel modelling pipelines. MXtalTools leverages CUDA acceleration to enable high-throughput crystal modelling. The Python code is available open-source on our GitHub page, with detailed documentation on ReadTheDocs.

Large language models (LLMs) are increasingly explored for their reasoning capabilities, yet their ability to perform structured, constraint-based optimization from natural language remains insufficiently understood. This study evaluates twenty-one publicly available LLMs on a representative heterogeneous high-performance computing (HPC) workload mapping and scheduling problem. Each model received the same textual description of system nodes, task requirements, and scheduling constraints, and was required to assign tasks to nodes, compute the total makespan, and explain its reasoning. A manually derived analytical optimum of nine hours and twenty seconds served as the ground truth reference. Three models exactly reproduced the analytical optimum while satisfying all constraints, twelve achieved near-optimal results within two minutes of the reference, and six produced suboptimal schedules with arithmetic or dependency errors. All models generated feasible task-to-node mappings, though only about half maintained strict constraint adherence. Nineteen models produced partially executable verification code, and eighteen provided coherent step-by-step reasoning, demonstrating strong interpretability even when logical errors occurred. Overall, the results define the current capability boundary of LLM reasoning in combinatorial optimization: leading models can reconstruct optimal schedules directly from natural language, but most still struggle with precise timing, data transfer arithmetic, and dependency enforcement. These findings highlight the potential of LLMs as explainable co-pilots for optimization and decision-support tasks rather than autonomous solvers.

Do the main claims made in the abstract and introduction accurately reflect the paper's Did you describe the limitations of your work? Did you discuss any potential negative societal impacts of your work? In general, we believe, this work will have an overall positive impact as it can help shed light into the black-box that is deep learning. If you ran experiments... (a) Did you include the code, data, and instructions needed to reproduce the main experimental results (either in the supplemental material or as a URL)? [Y es] All experimental results, as well as the complete code base to reproduce them can be Did you specify all the training details (e.g., data splits, hyperparameters, how they were chosen)? Did you report error bars (e.g., with respect to the random seed after running experiments multiple times)?

Humans interpret language using beliefs and prior knowledge about the world. For example, we intuitively understand the response "I wore gloves" to the question "Did you leave fingerprints?" as meaning "No".