Daily Papers

Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the host-code density representation. We formulate and implement a Skala-1.1 interface in CP2K through the external GauXC library. CP2K supplies the geometry, Gaussian basis, spin-resolved atomic-orbital density matrix, and communicator, while GauXC evaluates the XC energy, atomic-orbital potential matrix, and available nuclear derivatives. The interface accepts both all-electron and valence-only density matrices. The latter may arise from separable dual-space pseudopotentials or molecular effective-core potentials. Implementation errors are isolated from functional differences by comparing the Perdew--Burke--Ernzerhof (PBE) functional evaluated through GauXC with native CP2K PBE. The resulting interface gives consistent energies, forces validated against finite-difference total-energy checks, and force-based molecular-virial diagnostics for representative molecular cases. The dietGMTKN55 benchmark suite is evaluated with an all-electron Gaussian augmented plane-wave treatment for elements up to bromine and def2 effective-core potentials for the heavier elements. The resulting aggregate mean absolute deviation of 1.255 kcal/mol is within 0.020 kcal/mol of the corresponding Skala reference value of 1.235 kcal/mol. This work establishes a validated molecular implementation of Skala in CP2K through GauXC.

Next-generation telescopes will bring groundbreaking discoveries but they will also present new technological challenges. The Square Kilometre Array Observatory (SKAO) will be one of the most demanding scientific infrastructures, with a projected data output of 700 PB per year to be distributed to a network of SKA Regional Centres. Current tools are not fully suited to manage such massive data volumes, therefore, new research is required to transform science archives from data providers into service providers. In this paper we examine how a science archive can deliver advanced visualisation capabilities for the SKA science archive. In particular, we have conducted a thorough exploration of existing visualisation software for astronomy and other fields to identify tools capable of addressing Big Data requirements. Using selected technologies, we have developed a prototype archive that provides access to interactive visualisations of 3D radio data through web-based interfaces, adhering to International Virtual Observatory Alliance (IVOA) recommendations to favour interoperability and Open Science practices. In addition, we discuss how current IVOA recommendations support these visualisation capabilities and how they could be expanded. Our prototype archive includes a service to generate 3D models on the fly as a server operation, enabling remote visualisations in a flexible manner; for instance, a set of parameters can be used to customise the models and their visualisation. We have used SKA precursor and pathfinder data to test its usability and scalability, concluding that remote visualisation is a viable solution for handling high-volume data. However, our prototype is constrained by memory limitations, requiring techniques to reduce memory usage.

Scikit-learn is an increasingly popular machine learning li- brary. Written in Python, it is designed to be simple and efficient, accessible to non-experts, and reusable in various contexts. In this paper, we present and discuss our design choices for the application programming interface (API) of the project. In particular, we describe the simple and elegant interface shared by all learning and processing units in the library and then discuss its advantages in terms of composition and reusability. The paper also comments on implementation details specific to the Python ecosystem and analyzes obstacles faced by users and developers of the library.

Modern cutting-edge AI applications are being developed over fast-evolving, heterogeneous, nascent hardware devices. This requires frequent reworking of the AI software stack to adopt bottom-up changes from new hardware, which takes time for general-purpose software libraries. Consequently, real applications often develop custom software stacks optimized for their specific workloads and hardware. Custom stacks help in quick development and optimization, but incur a lot of redundant efforts across applications in writing non-portable code. This paper discusses an alternative communication library interface for AI applications that offers both portability and performance by reducing redundant efforts while maintaining flexibility for customization. We present MSCCL++, a novel abstraction of GPU communication based on separation of concerns: (1) a primitive interface provides a minimal hardware abstraction as a common ground for software and hardware developers to write custom communication, and (2) higher-level portable interfaces and specialized implementations enable optimization for different workloads and hardware environments. This approach makes the primitive interface reusable across applications while enabling highly flexible optimization. Compared to state-of-the-art baselines (NCCL, RCCL, and MSCCL), MSCCL++ achieves speedups of up to 5.4times for collective communication and up to 15% for real-world AI inference workloads. MSCCL++ is in production of multiple AI services provided by Microsoft Azure, and is also adopted by RCCL, the GPU collective communication library maintained by AMD. MSCCL++ is open-source and available at https://github.com/microsoft/mscclpp.

This paper introduces a Scandinavian benchmarking platform, ScandEval, which can benchmark any pretrained model on four different tasks in the Scandinavian languages. The datasets used in two of the tasks, linguistic acceptability and question answering, are new. We develop and release a Python package and command-line interface, scandeval, which can benchmark any model that has been uploaded to the Hugging Face Hub, with reproducible results. Using this package, we benchmark more than 100 Scandinavian or multilingual models and present the results of these in an interactive online leaderboard, as well as provide an analysis of the results. The analysis shows that there is substantial cross-lingual transfer among the Mainland Scandinavian languages (Danish, Swedish and Norwegian), with limited cross-lingual transfer between the group of Mainland Scandinavian languages and the group of Insular Scandinavian languages (Icelandic and Faroese). The benchmarking results also show that the investment in language technology in Norway, Sweden and Denmark has led to language models that outperform massively multilingual models such as XLM-RoBERTa and mDeBERTaV3. We release the source code for both the package and leaderboard.

ResearchPilot is an open-source, self-hostable multi-agent system for literature-review assistance. Given a natural-language research question, it retrieves papers from Semantic Scholar and arXiv, extracts structured findings from paper abstracts, synthesizes cross-paper patterns, and drafts a citation-aware related-work section. The system combines FastAPI, Next.js, DSPy, SQLite, and Qdrant in a local-first architecture that supports bring-your-own-key model access and remote-or-local embeddings. This paper describes the system design, typed agent interfaces, persistence and history-search mechanisms, and the engineering tradeoffs involved in building a transparent research assistant. Rather than claiming algorithmic novelty, we present ResearchPilot as a systems contribution and evaluate it through automated tests and end-to-end local runs. We discuss limitations including external API rate limits, abstract-only extraction, incomplete corpus coverage, and the lack of citation verification.

The rise of large language models (LLMs) has introduced a new type of programming: natural language programming. By writing prompts that direct LLMs to perform natural language processing, code generation, reasoning, etc., users are writing code in natural language -- natural language code -- for the LLM to execute. An emerging area of research enables interoperability between natural language code and formal languages such as Python. We present a novel programming abstraction, shared program state, that removes the manual work required to enable interoperability between natural language code and program state. With shared program state, programmers can write natural code that directly writes program variables, computes with program objects, and implements control flow in the program. We present a schema for specifying natural function interfaces that extend programming systems to support natural code and leverage this schema to specify shared program state as a natural function interface. We implement shared program state in the Nightjar programming system. Nightjar enables programmers to write Python programs that contain natural code that shares the Python program state. We show that Nightjar programs achieve comparable or higher task accuracy than manually written implementations (+4-19%), while decreasing the lines of code by 39.6% on average. The tradeoff to using Nightjar is that it may incur runtime overhead (0.4-4.3x runtime of manual implementations).