- Solvation Free Energies from Neural Thermodynamic Integration We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential. 3 authors · Oct 21, 2024
- Prompt emission of relativistic protons up to GeV energies from M6.4-class solar flare on July 17, 2023 We show evidence of particle acceleration at GEV energies associated directly with protons from the prompt emission of a long-duration M6-class solar flare on July 17, 2023, rather than from protons acceleration by shocks from its associated Coronal Mass Ejection (CME), which erupted with a speed of 1342 km/s. Solar Energetic Particles (SEP) accelerated by the blast have reached Earth, up to an almost S3 (strong) category of a radiation storm on the NOAA scale. Also, we show a temporal correlation between the fast rising of GOES-16 proton and muon excess at ground level in the count rate of the New-Tupi muon detector at the central SAA region. A Monte Carlo spectral analysis based on muon excess at New-Tupi is consistent with the acceleration of electrons and protons (ions) up to relativistic energies (GeV energy range) in the impulsive phase of the flare. In addition, we present another two marginal particle excesses (with low confidence) at ground-level detectors in correlation with the solar flare prompt emission. 3 authors · Nov 28, 2023
- FCN4Flare: Fully Convolution Neural Networks for Flare Detection Stellar flares offer invaluable insights into stellar magnetic activity and exoplanetary environments. Automated flare detection enables exploiting vast photometric datasets from missions like Kepler. This paper presents FCN4Flare, a deep learning approach using fully convolutional networks (FCN) for precise point-to-point flare prediction regardless of light curve length. Key innovations include the NaN Mask to handle missing data automatedly, and the Mask Dice loss to mitigate severe class imbalance. Experimental results show that FCN4Flare significantly outperforms previous methods, achieving a Dice coefficient of 0.64 compared to the state-of-the-art of 0.12. Applying FCN4Flare to Kepler-LAMOST data, we compile a catalog of 30,285 high-confidence flares across 1426 stars. Flare energies are estimated and stellar/exoplanet properties analyzed, identifying pronounced activity for an M-dwarf hosting a habitable zone planet. This work overcomes limitations of prior flare detection methods via deep learning, enabling new scientific discoveries through analysis of photometric time-series data. Code is available at https://github.com/NAOC-LAMOST/fcn4flare . 3 authors · Jul 30, 2024
- Discovery of Extended Fe K$α$ Complex X-ray Emission in NGC 5728: Ultra-Fast Outflows at Kiloparsec Scales? We present Chandra ACIS imaging spectroscopy results for the extended (1.5"-8") hard X-ray emission of the Compton thick (CT) Seyfert NGC 5728. We find spectrally and spatially-resolved features in the Fe Kalpha complex (5.0-7.5 keV), redward and blueward of the neutral 6.4 keV line in the extended bicone. The [red, blue] features have [6.5sigma, 5.3sigma] significance, with an equivalent width = [2.0 keV, 2.5 keV], much higher than in the nuclear spectrum. These energies imply line-of-sight velocities of ~19,000-42,000 km s^{-1} for the red wing, and ~ -28,000 km s^{-1} for the blue wing, if the emission is due to neutral Fe Kalpha. These red and blue wings are radially extended ~6"(1.2 kpc), and ~5"(1 kpc), respectively, as confirmed by narrow-band X-ray imaging. Our models discard the possibility that the red wing could arise from a Compton shoulder, and show that the flux in the blue wing is unlikely to arise (at ~3sigma significance) from a blend of Fe Kbeta and highly ionized Fe lines. 5 authors · Mar 1, 2023