An E(3)-equivariant deep RL framework lets an O2 agent discover kinetically plausible diffusion and dissociation pathways in disordered Si/a-SiO2 without hand-crafted reaction coordinates or collective variables.
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NIST Chemistry WebBook, NIST Standard Reference Database 69
6 Pith papers cite this work, alongside 1,634 external citations. Polarity classification is still indexing.
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A Gaussian mixture model is used to learn spectral densities from 2DES experiments, enabling extraction of vibronic couplings, spectral extrapolation, and optimized experiment selection across simulated and experimental systems.
Augmenting Gaussian-type orbitals with correct exponential Slater tails improves theoretical photoelectron angular distributions for O2- and NO- to better match experiment, though NO- vibrational discrepancies persist and are attributed to Born-Oppenheimer or frozen-orbital limitations.
Electron cooling exobase position organizes Rosetta ion-density regimes at 67P and requires inclusion in near-nucleus models to avoid underestimating densities.
Coupling Bern formation models with extended chemical equilibrium including S and N shows equilibration depletes atmospheric nitrogen, shifts C/O higher outside the ice line, generates Si species, and leaves sulfur abundances weakly dependent on formation location.
CARMApy provides a Python interface to the ExoCARMA microphysics code, enabling simulation of cloud particle size distributions and rates in exoplanet atmospheres with claimed consistency to prior versions and speed gains of 1.9x single-threaded and 3.8x multithreaded.
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Bridging Atomistic Simulation and Experimental Processing Timescales with Goal-Directed Deep Reinforcement Learning
An E(3)-equivariant deep RL framework lets an O2 agent discover kinetically plausible diffusion and dissociation pathways in disordered Si/a-SiO2 without hand-crafted reaction coordinates or collective variables.
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Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
A Gaussian mixture model is used to learn spectral densities from 2DES experiments, enabling extraction of vibronic couplings, spectral extrapolation, and optimized experiment selection across simulated and experimental systems.
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Correct Asymptotic Wavefunctions for Calculating Photoelectron Angular Distributions of O2- and NO-
Augmenting Gaussian-type orbitals with correct exponential Slater tails improves theoretical photoelectron angular distributions for O2- and NO- to better match experiment, though NO- vibrational discrepancies persist and are attributed to Born-Oppenheimer or frozen-orbital limitations.
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Cometary ion dynamics at a weakly outgassing comet
Electron cooling exobase position organizes Rosetta ion-density regimes at 67P and requires inclusion in near-nucleus models to avoid underestimating densities.
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The Role of Formation Location in Shaping Sulfur-, Nitrogen-, and Carbon-Bearing Species in Super-Earth and Sub-Neptune Atmospheres
Coupling Bern formation models with extended chemical equilibrium including S and N shows equilibration depletes atmospheric nitrogen, shifts C/O higher outside the ice line, generates Si species, and leaves sulfur abundances weakly dependent on formation location.