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Generating chemically valid 3D molecules is hindered by discrete bond topology: small local bond errors can cause global failures (valence violations, disconnections, implausible rings), especially for drug-like molecules with long-range constraints. Many unconditional 3D generators emphasize coordinates and then infer bonds or rely on post-processing, leaving topology feasibility weakly controlled. We propose Hierarchy-Guided Latent Topology Flow (HLTF), a planner-executor model that generates bond graphs with 3D coordinates, using a latent multi-scale plan for global context and a constraint-aware sampler to suppress topology-driven failures. On QM9, HLTF achieves 98.8% atom stability and 92.9% valid-and-unique, improving PoseBusters validity to 94.0% (+0.9 over the strongest reported baseline). On GEOM-DRUGS, HLTF attains 85.5%/85.0% validity/valid-unique-novel without post-processing and 92.2%/91.2% after standardized relaxation, within 0.9 points of the best post-processed baseline. Explicit topology generation also reduces "false-valid" samples that pass RDKit sanitization but fail stricter checks.

This paper develops a unified framework for measuring concentration in weighted systems embedded in networks of interactions. While traditional indices such as the Herfindahl-Hirschman Index capture dispersion in weights, they neglect the topology of relationships among the elements receiving those weights. To address this limitation, we introduce a family of topology-aware concentration indices that jointly account for weight distributions and network structure. At the core of the framework lies a baseline Network Concentration Index (NCI), defined as a normalized quadratic form that measures the fraction of potential weighted interconnection realized along observed network links. Building on this foundation, we construct a flexible class of extensions that modify either the interaction structure or the normalization benchmark, including weighted, density-adjusted, null-model, degree-constrained, transformed-data, and multi-layer variants. This family of indices preserves key properties such as normalization, invariance, and interpretability, while allowing concentration to be evaluated across different dimensions of dependence, including intensity, higher-order interactions, and extreme events. Theoretical results characterize the indices and establish their relationship with classical concentration and network measures. Empirical and simulation evidence demonstrate that systems with identical weight distributions may exhibit markedly different levels of structural concentration depending on network topology, highlighting the additional information captured by the proposed framework. The approach is broadly applicable to economic, financial, and complex systems in which weighted elements interact through networks.

A fundamental goal in network neuroscience is to understand how activity in one brain region drives activity elsewhere, a process referred to as effective connectivity. Here we propose to model this causal interaction using integro-differential equations and causal kernels that allow for a rich analysis of effective connectivity. The approach combines the tractability and flexibility of autoregressive modeling with the biophysical interpretability of dynamic causal modeling. The causal kernels are learned nonparametrically using Gaussian process regression, yielding an efficient framework for causal inference. We construct a novel class of causal covariance functions that enforce the desired properties of the causal kernels, an approach which we call GP CaKe. By construction, the model and its hyperparameters have biophysical meaning and are therefore easily interpretable. We demonstrate the efficacy of GP CaKe on a number of simulations and give an example of a realistic application on magnetoencephalography (MEG) data.

Whole-brain neural connectivity data are now available from viral tracing experiments, which reveal the connections between a source injection site and elsewhere in the brain.

Cross-region dynamic connectivity, which describes spatio-temporal dependence of neural activity among multiple brain regions of interest (ROIs), can provide important information for understanding cognition. For estimating such connectivity, magnetoencephalography (MEG) and electroencephalography (EEG) are well-suited tools because of their millisecond temporal resolution. However, localizing source activity in the brain requires solving an under-determined linear problem. In typical two-step approaches, researchers first solve the linear problem with general priors assuming independence across ROIs, and secondly quantify cross-region connectivity. In this work, we propose a one-step state-space model to improve estimation of dynamic connectivity. The model treats the mean activity in individual ROIs as the state variable, and describes non-stationary dynamic dependence across ROIs using time-varying auto-regression. Compared with a two-step method, which first obtains the commonly used minimum-norm estimates of source activity, and then fits the auto-regressive model, our state-space model yielded smaller estimation errors on simulated data where the model assumptions held. When applied on empirical MEG data from one participant in a scene-processing experiment, our state-space model also demonstrated intriguing preliminary results, indicating leading and lagged linear dependence between the early visual cortex and a higher-level scene-sensitive region, which could reflect feed-forward and feedback information flow within the visual cortex during scene processing.

However, calculating the Laplacian spectrum can be expensive in a matrix base.