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This paper specifically investigates context distillation a method that extends the utility of task-specific examples by internalizing them, thus augmenting the example set accessible for model inference.

Reliable control of quantum information in matter-based qubits requires precisely applied external fields, and unaccounted for spatial cross-talk of these fields between adjacent qubits leads to loss of fidelity. We report a CMOS foundry-produced, micro-fabricated silicon nitride (Si3N4) optical waveguide for addressing a chain of eight, unequally-spaced trapped barium ions with crosstalk compatible with scalable quantum information processing. The crosstalk mitigation techniques incorporated into the chip design result in a reduction of the measured optical field by at least 50.8(1.3) dB between adjacent waveguide outputs near 650 nm and similar behavior for devices designed for 493 nm and 585 nm. The waveguide outputs near 650 nm, along with a global laser near 493 nm were used to laser-cool a chain of eight barium-138 ions, and a camera imaged the resulting fluorescence at 493 nm., Comment: 9 pages, 7 figures

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.

A Thurston map $f\colon (S^2, A) \to (S^2, A)$ with marking set $A$ induces a pullback relation on isotopy classes of Jordan curves in $(S^2, A)$. If every curve lands in a finite list of possible curve classes after iterating this pullback relation, then the pair $(f,A)$ is said to have a finite global curve attractor. It is conjectured by Pilgrim that all rational Thurston maps that are not flexible Latt\`{e}s maps have a finite global curve attractor. We present partial progress on this problem. Specifically, we prove that if $A$ has four points and the postcritical set (which is a subset of $A$) has two or three points, then $(f,A)$ has a finite global curve attractor. We also discuss extensions of the main result to certain special cases where $f$ has four postcritical points and $A=P_f$. Additionally, we speculate on how some of these ideas might be used in the more general case., Comment: 29 pages, 2 figures

Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to improve exploration of configurational space. However, implementing these is challenging and requires domain expertise. In recent years, integration of machine learning (ML) techniques in different domains has shown promise, prompting their adoption in enhanced sampling as well. Although ML is often employed in various fields primarily due to its data-driven nature, its integration with enhanced sampling is more natural with many common underlying synergies. This review explores the merging of ML and enhanced MD by presenting different shared viewpoints. It offers a comprehensive overview of this rapidly evolving field, which can be difficult to stay updated on. We highlight successful strategies like dimensionality reduction, reinforcement learning, and flow-based methods. Finally, we discuss open problems at the exciting ML-enhanced MD interface., Comment: Submitted as invited article to Annual Review of Physical Chemistry vol 75; updated formatting issues

Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these high-dimensional systems are projected on low-dimensional coordinates, which are often needed for enhanced sampling or for interpretation of simulations and experiments, one can end up losing the kinetic connectivity of the underlying high-dimensional landscape. Thus in the low-dimensional projection metastable states might appear closer or further than they actually are. To deal with this issue, in this work we develop a formalism that learns a multi-dimensional yet minimally complex reaction coordinate (RC) for generic high-dimensional systems. When projected along this RC, all possible kinetically relevant pathways can be demarcated and the true high-dimensional connectivity is maintained. One of the defining attributes of our method lies in that it can work on long unbiased simulations as well as biased simulations often needed for rare event systems. We demonstrate the utility of the method by studying a range of model systems including conformational transitions in a small peptide Ace-Ala$_3$-Nme, where we show how two-dimensional and three-dimensional reaction coordinate found by our previously published spectral gap optimization method "SGOOP" [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. 113, 2839 (2016)] can capture the kinetics for 23 and all 28 out of the 28 dominant state-to-state transitions respectively., Comment: 10 pages, 4 figures, 2 tables

In this work we revisit the classic problem of homogeneous nucleation of a liquid droplet in a supersaturated vapor phase. We consider this at different extents of the driving force, which here is the extent of supersaturation, and calculate a reaction coordinate (RC) for nucleation as the driving force is varied. The RC is constructed as a linear combination of three order parameters, where one accounts for the number of liquid-like atoms, and the other two for local density fluctuations. The RC is calculated from all-atom biased and unbiased molecular dynamics (MD) simulations using the spectral gap optimization approach "SGOOP" [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 113, 2839 (2016)]. Our key finding is that as the supersaturation decreases, the RC ceases to simply be the number of liquid-like atoms, and instead it becomes important to explicitly consider local density fluctuations that correlate with shape and density variations in the nucleus. All three order parameters are found to have similar barriers in their respective potentials of mean force, however, as the supersaturation decreases the density fluctuations decorrelate slower and thus carry longer memory. Thus at lower supersaturations density fluctuations are non-Markovian and can not be simply ignored from the RC by virtue of being noise. Finally, we use this optimized RC to calculate nucleation rates in the infrequent metadynamics framework, and show it leads to more accurate estimate of the nucleation rate with four orders of magnitude acceleration relative to unbiased MD., Comment: 10 pages, 5 figures

The purpose of this research study was to evaluate the central photos of 150 students in 50 states participating in Facebook for evidence of alcohol consumption, illegal activities and portrayal of sexually inappropriate behaviors (including nudity or partial nudity). Because the media has frequently reported evidence of these behaviors in Facebook, the researchers wished to conduct a formal, scientific investigation to determine the actual rate of occurrence of these behaviors as portrayed in Facebook by college students. Components of the investigation included both a pilot and key research study. A checklist/inventory rating form developed from the pilot study was utilized to facilitate the analysis process that included pre-selected settings, actions, events and people as well as spaces for writing in additional descriptors as the need arose. Alcohol was included in approximately 9% of the central photos, some photos were sexually suggestive (2.7%), and one photo contained partial nudity (0.7%). These statistics clearly indicate that the incidence of such negative depictions are far less frequent that the media seems to indicate. (Contains 8 tables.)