arXiv:2602.04850v3 Announce Type: replace-cross Abstract: Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

arXiv:2605.24608v1 Announce Type: new Abstract: We develop a rigorous algebraic framework for deep convolutional architectures, CNNs, ResNets, and encoder--decoder networks such as UNet, grounded in lattice theory and mathematical morphology. The central tool is the Matheron--Maragos--Banon--Barrera (MMBB) universal representation theory for translation-invariant operators, which we apply systematically to every layer of a standard deep network. The principal finding is that the standard CNN pipeline (linear convolution~$+$ ReLU~$+$ flat max-pooling) is a cross-lattice operator: the convolution is an erosion in the Fourier inf-semilattice while ReLU is a lattice-join closing and max-pooling is a dilation in the pointwise max-plus lattice, and their composition is a morphological opening in neither. A second finding is that the upper adjoint of ReLU in the pointwise lattice is a global (non-local) operator, the identity on globally non-negative functions and $-\infty$ otherwise, so no local morphological erosion can form an adjunction pair with ReLU. These two results together provide the precise algebraic reason why depth in standard CNNs introduces genuine representational power: the composed layer is not idempotent. Three layer designs that are genuine idempotent openings are identified and fully characterised: the pure max-plus morphological layer (pointwise lattice), the spectral Wiener layer (Fourier lattice), and the self-dual morphological layer. We establish a complete fixed-point and convergence theory. The framework also unifies max-pooling, strided convolution, and the Laplacian pyramid under the Goutsias--Heijmans adjoint pyramid theory, and gives the Activation--Pooling Dilation (APD) factorisation with its correct adjoint.

Nature, Published online: 01 April 2026; doi:10.1038/s41586-025-09844-9

When 100 social and behavioural science claims were examined, 34% of reanalyses closely matched the original results, with 74% reaching the same conclusion, revealing limited robustness of single-path analyses and the need to address analytical uncertainty.