Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an accurate ground-state quantum mechanical density. We find that this model outperforms all prior density prediction approaches. Because the input is itself a real-space density, the predictions are equivariant to molecular symmetry transformations even though the model is not constructed to be. Due to its simplicity, the model is directly applicable to unseen molecular conformations and chemical elements. We show that fine-tuning on limited new data provides high accuracy even in challenging cases of exotic elements and charge states. Our work suggests new routes to learning real-space physical quantities drawing from the established ideas of image processing.
With the proliferation of the Internet and smart devices, IoT technology has seen significant advancements and has become an integral component of smart homes, urban security, smart logistics, and other sectors. IoT facilitates real-time monitoring of critical production indicators, enabling businesses to detect potential quality issues, anticipate equipment malfunctions, and refine processes, thereby minimizing losses and reducing costs. Furthermore, IoT enhances real-time asset tracking, optimizing asset utilization and management. However, the expansion of IoT has also led to a rise in cybercrimes, with devices increasingly serving as vectors for malicious attacks. As the number of IoT devices grows, there is an urgent need for robust network security measures to counter these escalating threats. This paper introduces a deep learning model incorporating LSTM and attention mechanisms, a pivotal strategy in combating cybercrime in IoT networks. Our experiments, conducted on datasets including IoT-23, BoT-IoT, IoT network intrusion, MQTT, and MQTTset, demonstrate that our proposed method outperforms existing baselines.
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling knowledge from a small number of high-fidelity quantum calculations into increasingly coarse-grained, machine-learned quantum Hamiltonians. By retaining explicit electronic degrees of freedom, our approach further enables a faithful embedding of quantum and classical degrees of freedom that captures long-range electrostatics and the quantum response to a classical environment to infinite order. As validation, we compute the proton dissociation constants of weak acids and the kinetic rate of an enzymatic reaction entirely from first principles, reproducing experimental measurements within chemical accuracy or their uncertainties. Our work demonstrates a path to condensed phase simulations of reaction free energies at the highest levels of accuracy with converged statistics.
Seasonal time series exhibit intricate long-term dependencies, posing a significant challenge for accurate future prediction. This paper introduces the Multi-scale Seasonal Decomposition Model (MSSD) for seasonal time-series forecasting. Initially, leveraging the inherent periodicity of seasonal time series, we decompose the univariate time series into three primary components: Ascending, Peak, and Descending. This decomposition approach enhances the capture of periodic features. By addressing the limitations of existing time-series modeling methods, particularly in modeling the Peak component, this research proposes a multi-scale network structure designed to effectively capture various potential peak fluctuation patterns in the Peak component. This study integrates Conv2d and Temporal Convolutional Networks to concurrently capture global and local features. Furthermore, we incorporate multi-scale reshaping to augment the modeling capacity for peak fluctuation patterns. The proposed methodology undergoes validation using three publicly accessible seasonal datasets. Notably, in both short-term and long-term fore-casting tasks, our approach exhibits a 10$\%$ reduction in error compared to the baseline models.
Standard dynamic vision sensor (DVS) event cameras output a stream of spatially-independent log-intensity brightness change events so they cannot suppress spatial redundancy. Nearly all biological retinas use an antagonistic center-surround organization. This paper proposes a practical method of implementing a compact, energy-efficient Center Surround DVS (CSDVS) with a surround smoothing network that uses compact polysilicon resistors for lateral resistance. The paper includes behavioral simulation results for the CSDVS (see sites.google.com/view/csdvs/home). The CSDVS would significantly reduce events caused by low spatial frequencies, but amplify the informative high frequency spatiotemporal events.