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Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which have significantly improved the power conversion efficiency (PCE) of solar cells and enhanced spectral coverage in the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations.

This work provides the first theoretical analysis of training transformers to solve complex problems by recursively generating intermediate states, analogous to fine-tuning for chain-of-thought (CoT) reasoning. We consider training a one-layer transformer to solve the fundamental $k$-parity problem, extending the work on RNNs by Wies et al. (2023). We establish three key results: (1) any finite-precision gradient-based algorithm, without intermediate supervision, requires substantial iterations to solve parity with finite samples. (2) In contrast, when intermediate parities are incorporated into the loss function, our model can learn parity in one gradient update when aided by \emph{teacher forcing}, where ground-truth labels of the reasoning chain are provided at each generation step. (3) Even without teacher forcing, where the model must generate CoT chains end-to-end, parity can be learned efficiently if augmented data is employed to internally verify the soundness of intermediate steps. These results rigorously show that task decomposition and stepwise reasoning naturally arise from optimizing transformers with CoT; moreover, self-consistency checking can improve reasoning ability, aligning with empirical studies of CoT., Comment: NeurIPS 2024 M3L Workshop

Discrete diffusion has achieved state-of-the-art performance, outperforming or approaching autoregressive models on standard benchmarks. In this work, we introduce Discrete Diffusion with Planned Denoising (DDPD), a novel framework that separates the generation process into two models: a planner and a denoiser. At inference time, the planner selects which positions to denoise next by identifying the most corrupted positions in need of denoising, including both initially corrupted and those requiring additional refinement. This plan-and-denoise approach enables more efficient reconstruction during generation by iteratively identifying and denoising corruptions in the optimal order. DDPD outperforms traditional denoiser-only mask diffusion methods, achieving superior results on language modeling benchmarks such as text8, OpenWebText, and token-based generation on ImageNet $256 \times 256$. Notably, in language modeling, DDPD significantly reduces the performance gap between diffusion-based and autoregressive methods in terms of generative perplexity. Code is available at https://github.com/liusulin/DDPD.

Recommender Systems (RS) often suffer from popularity bias, where a small set of popular items dominate the recommendation results due to their high interaction rates, leaving many less popular items overlooked. This phenomenon disproportionately benefits users with mainstream tastes while neglecting those with niche interests, leading to unfairness among users and exacerbating disparities in recommendation quality across different user groups. In this paper, we propose an in-processing approach to address this issue by intervening in the training process of recommendation models. Drawing inspiration from fair empirical risk minimization in machine learning, we augment the objective function of the recommendation model with an additional term aimed at minimizing the disparity in loss values across different item groups during the training process. Our approach is evaluated through extensive experiments on two real-world datasets and compared against state-of-the-art baselines. The results demonstrate the superior efficacy of our method in mitigating the unfairness of popularity bias while incurring only negligible loss in recommendation accuracy.

General relativistic Riemann solvers are typically complex, fragile and unwieldy, at least in comparison to their special relativistic counterparts. In this paper, we present a new high-resolution shock-capturing algorithm on curved spacetimes that employs a local coordinate transformation at each inter-cell boundary, transforming all primitive and conservative variables into a locally flat spacetime coordinate basis (i.e., the tetrad basis), generalizing previous approaches developed for relativistic hydrodynamics. This algorithm enables one to employ a purely special relativistic Riemann solver, combined with an appropriate post-hoc flux correction step, irrespective of the geometry of the underlying Lorentzian manifold. We perform a systematic validation of the algorithm using the Gkeyll simulation framework for both general relativistic electromagnetism and general relativistic hydrodynamics, highlighting the algorithm's superior convergence and stability properties in each case when compared against standard analytical solutions for black hole magnetosphere and ultra-relativistic black hole accretion problems. However, as an illustration of the generality and practicality of the algorithm, we also apply it to more astrophysically realistic magnetosphere and fluid accretion problems in the limit of high black hole spin, for which standard general relativistic Riemann solvers are often too unstable to produce useful solutions., Comment: 30 pages, 25 figures. Prepared for submission for ApJ

We introduce LiFlow, a generative framework to accelerate molecular dynamics (MD) simulations for crystalline materials that formulates the task as conditional generation of atomic displacements. The model uses flow matching, with a Propagator submodel to generate atomic displacements and a Corrector to locally correct unphysical geometries, and incorporates an adaptive prior based on the Maxwell-Boltzmann distribution to account for chemical and thermal conditions. We benchmark LiFlow on a dataset comprising 25-ps trajectories of lithium diffusion across 4,186 solid-state electrolyte (SSE) candidates at four temperatures. The model obtains a consistent Spearman rank correlation of 0.7-0.8 for lithium mean squared displacement (MSD) predictions on unseen compositions. Furthermore, LiFlow generalizes from short training trajectories to larger supercells and longer simulations while maintaining high accuracy. With speed-ups of up to 600,000$\times$ compared to first-principles methods, LiFlow enables scalable simulations at significantly larger length and time scales.

Using a combination of HST, JWST, and ALMA data, we perform spatially resolved spectral energy distributions (SED) fitting of fourteen 4

We present the first general-relativistic resistive magnetohydrodynamics simulations of self-consistent, rotating neutron stars with mixed poloidal and toroidal magnetic fields. Specifically, we investigate the role of resistivity in the dynamical evolution of neutron stars over a period of up to 100 ms and its effects on their quasi-equilibrium configurations. Our results demonstrate that resistivity can significantly influence the development of magnetohydrodynamic instabilities, resulting in markedly different magnetic field geometries. Additionally, resistivity suppresses the growth of these instabilities, leading to a reduction in the amplitude of emitted gravitational waves. Despite the variations in magnetic field geometries, the ratio of poloidal to toroidal field energies remains consistently 9:1 throughout the simulations, for the models we investigated.

On the 29th of May 2023, the LIGO-Virgo-KAGRA Collaboration observed a compact binary coalescence event consistent with a neutron star-black hole merger, though the heavier object of mass 2.5-4.5 $M_\odot$ would fall into the purported lower mass gap. An alternative explanation for apparent observations of events in this mass range has been suggested as strongly gravitationally lensed binary neutron stars. In this scenario, magnification would lead to the source appearing closer and heavier than it really is. Here, we investigate the chances and possible consequences for the GW230529 event to be gravitationally lensed. We find this would require high magnifications and we obtain low rates for observing such an event, with a relative fraction of lensed versus unlensed observed events of $2 \times 10^{-3}$ at most. When comparing the lensed and unlensed hypotheses accounting for the latest rates and population model, we find a 1/58 chance of lensing, disfavoring this option. Moreover, when the magnification is assumed to be strong enough to bring the mass of the heavier binary component below the standard limits on neutron star masses, we find high probability for the lighter object to have a sub-solar mass, making the binary even more exotic than a mass-gap neutron star-black hole system. Even when the secondary is not sub-solar, its tidal deformability would likely be measurable, which is not the case for GW230529. Finally, we do not find evidence for extra lensing signatures such as the arrival of additional lensed images, type-II image dephasing, or microlensing. Therefore, we conclude it is unlikely for GW230529 to be a strongly gravitationally lensed binary neutron star signal., Comment: 15 pages, 11 figures

In-context learning (ICL) of large language models has proven to be a surprisingly effective method of learning a new task from only a few demonstrative examples. In this paper, we study the efficacy of ICL from the viewpoint of statistical learning theory. We develop approximation and generalization error bounds for a transformer composed of a deep neural network and one linear attention layer, pretrained on nonparametric regression tasks sampled from general function spaces including the Besov space and piecewise $\gamma$-smooth class. We show that sufficiently trained transformers can achieve -- and even improve upon -- the minimax optimal estimation risk in context by encoding the most relevant basis representations during pretraining. Our analysis extends to high-dimensional or sequential data and distinguishes the \emph{pretraining} and \emph{in-context} generalization gaps. Furthermore, we establish information-theoretic lower bounds for meta-learners w.r.t. both the number of tasks and in-context examples. These findings shed light on the roles of task diversity and representation learning for ICL., Comment: NeurIPS 2024; 40 pages, 3 figures

We lay the foundations for a database-inspired approach to interpreting and understanding neural network models by querying them using declarative languages. Towards this end we study different query languages, based on first-order logic, that mainly differ in their access to the neural network model. First-order logic over the reals naturally yields a language which views the network as a black box; only the input--output function defined by the network can be queried. This is essentially the approach of constraint query languages. On the other hand, a white-box language can be obtained by viewing the network as a weighted graph, and extending first-order logic with summation over weight terms. The latter approach is essentially an abstraction of SQL. In general, the two approaches are incomparable in expressive power, as we will show. Under natural circumstances, however, the white-box approach can subsume the black-box approach; this is our main result. We prove the result concretely for linear constraint queries over real functions definable by feedforward neural networks with a fixed number of hidden layers and piecewise linear activation functions., Comment: To appear at ICDT 2025

Energy transport in weakly collisional plasma systems is often studied with fluid models and diagnostics. However, the applicability of fluid models is necessarily limited when collisions are weak or absent, and using a fluid approach can obscure kinetic processes that provide key insights into the physics of energy transport. A kinetic technique that retains all of the information in 3D-3V phase-space for the study of energy transfer between electromagnetic fields and particle kinetic energy, which is quantified by the rate of electromagnetic work per unit volume $\mathbf{j} \cdot \mathbf{E}$ in fluid models, is the Field- Particle Correlation (FPC) technique. This technique has demonstrated that leveraging the full information contained in phase-space can elucidate the physical mechanisms of energy transfer. This provides a significant advantage over fluid diagnostics that quantify the rate at which energy is exchanged but do not distinguish between different physical processes. A different channel of energy transport, between fluid flow energy and particle internal energy, is quantified in fluid models via the pressure-strain interaction $-(\mathbf{P} \cdot \nabla ) \cdot \mathbf{u}$. Using a similar approach to that of the field-particle correlation technique, in this work we derive a kinetic analog of the pressure-strain interaction and use it alongside the field-particle correlation to analyze the flow of energy from electromagnetic fields into particle internal energy in two case studies of electron Landau damping., Comment: Submitted to Physics of Plasmas

Instabilities driven by pressure anisotropy play a critical role in modulating the energy transfer in space and astrophysical plasmas. For the first time, we simulate the evolution and saturation of the parallel proton firehose instability using a multi-fluid model without adding artificial viscosity. These simulations are performed using a 10-moment, multi-fluid model with local and gradient relaxation heat-flux closures in high-$\beta$ proton-electron plasmas. When these higher-order moments are included and pressure anisotropy is permitted to develop in all species, we find that the electrons have a significant impact on the saturation of the parallel proton firehose instability, modulating the proton pressure anisotropy as the instability saturates. Even for lower $\beta$s more relevant to heliospheric plasmas, we observe a pronounced electron energization in simulations using the gradient relaxation closure. Our results indicate that resolving the electron pressure anisotropy is important to correctly describe the behavior of multi-species plasma systems., Comment: 10 pages, 7 figures, under review in ApJ

We investigate the spatial extent of the [CII] line emission in a sample of 34 galaxies at $z=4-6$ from the ALMA-CRISTAL Survey. By modeling the [CII] line emission in the visibility data directly, we derive the effective radius of [CII] line emission assuming exponential distribution. These measurements comprise not only isolated galaxies but also interacting systems, identified thanks to the high spatial resolution of the data. The [CII] line radius ranges from 0.5 to 3.5 kpc with an average value of 1.9 kpc. We compare the [CII] sizes with the sizes of UV and FIR continua, which were measured from the HST F160W and ALMA Band-7 continuum images, respectively. We confirm that the [CII] line emission is more spatially extended than the continuum emission, with average size ratios of $R_{e,[CII]}/R_{e,UV}=2.90$ and $R_{e,[CII]}/R_{e,FIR}=1.54$, although about half of the FIR-detected sample show comparable spatial extent between [CII] line and FIR continuum emission ($R_{e,[CII]}\approx R_{e, FIR}$). The residual visibility data of the best-fit model do not show evidence of flux excesses either individually or in stacking analysis. This indicates that the [CII] line emission in star-forming galaxies can be characterized by an extended exponential disk profile. Overall, our results suggest that the spatial extent of [CII] line emission can primarily be explained by photodissociation regions associated with star formation activity, while the contribution from diffuse neutral medium (atomic gas) and the effects of mergers may further expand the [CII] line distributions, causing their variations among our sample. We report the correlations between the [CII] line, dust, and Lya line properties, which may be in line with our scenario. Future 3D-analysis of Lya and Ha lines will shed light on the association of the extended [CII] line emission with atomic gas and outflows., Comment: Submitted to A&A, 21 pages, 14 figures, 4 tables

We set the stage for reassessing how star formation, emission-line nebulae, and active galactic nuclei (AGNs) in brightest cluster galaxies (BCGs) depend on the thermodynamics of the intracluster medium (ICM). Our work is based on the 25 clusters observed in the CLASH program for which the aforementioned attributes in their BCGs can be well scrutinized, as has the thermodynamics of their ICM. Nine of these BCGs display complex UV morphologies tracing recent star formation, whereas the remaining 16 are characterized by a relatively compact central UV enhancement. Here, we show definitively that three of the latter BCGs also display star formation, whereas the diffuse UV of the remaining 13 is entirely consistent with old low-mass stars. The overall results support the previously established dependence of star formation and nebulae in BCGs on an "excess core entropy," K$_{0}$, for the ICM: all 11 clusters with K$_{0}$ $\leq$ 24 keV cm$^{2}$ (but only one of 14 clusters with K$_{0}$ $\geq$ 42 keV cm$^{2}$) host star-forming BCGs that almost if not always possess nebulae. Instead of an entropy floor, we show that K$_{0}$ reflects the degree to which the radial entropy profile decreases inward within $\sim$100 kpc rather than (except perhaps at large K$_{0}$) actually flattening: clusters with lower ICM entropies and hence shorter cooling times at their cores preferentially host BCGs displaying star formation, nebulae, and more radio-luminous AGNs. Nearly all BCGs possess detectable AGNs, however, indicating multiple pathways for fuelling their AGNs., Comment: 39 Pages, 18 Figures

Gravitational lensing has empowered telescopes to discover astronomical objects that are otherwise out of reach without being highly magnified by foreground structures. While we expect gravitational waves (GWs) from compact binary coalescences to also experience lensing, the phenomenology of highly magnified GWs has not been fully exploited. In this letter, we fill this gap and explore the observational signatures of these highly magnified GWs. We find that these signatures are robust against modeling details and can be used as smoking-gun evidence to confirm the detection of lensing of GWs without any electromagnetic observation. Additionally, diffraction becomes important in some cases, which limits the maximum possible magnification and gives waveform signatures of lensing that can only be observed by GW detectors. Even with current-generation observatories, we are already sensitive to these highly magnified GWs and can use them to probe the high-redshift Universe beyond the usual horizon., Comment: 6 pages, 3 figures

We present JWST NIRCam imaging targeting 13 $z\sim3$ infrared-luminous ($L_{\rm IR}\sim5\times10^{12}L_{\odot}$) galaxies from the ALESS survey with uniquely deep, high-resolution (0.08$''$$-$0.16$''$) ALMA 870$\mu$m imaging. The 2.0$-$4.4$\mu$m (observed frame) NIRCam imaging reveals the rest-frame near-infrared stellar emission in these submillimeter-selected galaxies (SMGs) at the same (sub-)kpc resolution as the 870$\mu$m dust continuum. The newly revealed stellar morphologies show striking similarities with the dust continuum morphologies at 870$\mu$m, with the centers and position angles agreeing for most sources, clearly illustrating that the spatial offsets reported previously between the 870$\mu$m and HST morphologies were due to strong differential dust obscuration. The F444W sizes are 78$\pm$21% larger than those measured at 870$\mu$m, in contrast to recent results from hydrodynamical simulations that predict larger 870$\mu$m sizes. We report evidence for significant dust obscuration in F444W for the highest-redshift sources, emphasizing the importance of longer-wavelength MIRI imaging. The majority of the sources show evidence that they are undergoing mergers/interactions, including tidal tails/plumes -- some of which are also detected at 870$\mu$m. We find a clear correlation between NIRCam colors and 870$\mu$m surface brightness on $\sim$1 kpc scales, indicating that the galaxies are primarily red due to dust -- not stellar age -- and we show that the dust structure on $\sim$kpc-scales is broadly similar to that in nearby galaxies. Finally, we find no strong stellar bars in the rest-frame near-infrared, suggesting the extended bar-like features seen at 870$\mu$m are highly obscured and/or gas-dominated structures that are likely early precursors to significant bulge growth., Comment: 26 pages, 10 figures. Submitted to ApJ. Comments welcome

Clinical gait analysis (CGA) using computer vision is an emerging field in artificial intelligence that faces barriers of accessible, real-world data, and clear task objectives. This paper lays the foundation for current developments in CGA as well as vision-based methods and datasets suitable for gait analysis. We introduce The Gait Abnormality in Video Dataset (GAVD) in response to our review of over 150 current gait-related computer vision datasets, which highlighted the need for a large and accessible gait dataset clinically annotated for CGA. GAVD stands out as the largest video gait dataset, comprising 1874 sequences of normal, abnormal and pathological gaits. Additionally, GAVD includes clinically annotated RGB data sourced from publicly available content on online platforms. It also encompasses over 400 subjects who have undergone clinical grade visual screening to represent a diverse range of abnormal gait patterns, captured in various settings, including hospital clinics and urban uncontrolled outdoor environments. We demonstrate the validity of the dataset and utility of action recognition models for CGA using pretrained models Temporal Segment Networks(TSN) and SlowFast network to achieve video abnormality detection of 94% and 92% respectively when tested on GAVD dataset. A GitHub repository https://github.com/Rahmyyy/GAVD consisting of convenient URL links, and clinically relevant annotation for CGA is provided for over 450 online videos, featuring diverse subjects performing a range of normal, pathological, and abnormal gait patterns.

With the advancing capabilities of computational methodologies and resources, ultra-large-scale virtual screening via molecular docking has emerged as a prominent strategy for in silico hit discovery. Given the exhaustive nature of ultra-large-scale virtual screening, active learning methodologies have garnered attention as a means to mitigate computational cost through iterative small-scale docking and machine learning model training. While the efficacy of active learning methodologies has been empirically validated in extant literature, a critical investigation remains in how surrogate models can predict docking score without considering three-dimensional structural features, such as receptor conformation and binding poses. In this paper, we thus investigate how active learning methodologies effectively predict docking scores using only 2D structures and under what circumstances they may work particularly well through benchmark studies encompassing six receptor targets. Our findings suggest that surrogate models tend to memorize structural patterns prevalent in high docking scored compounds obtained during acquisition steps. Despite this tendency, surrogate models demonstrate utility in virtual screening, as exemplified in the identification of actives from DUD-E dataset and high docking-scored compounds from EnamineReal library, a significantly larger set than the initial screening pool. Our comprehensive analysis underscores the reliability and potential applicability of active learning methodologies in virtual screening campaigns.

The proliferation of fake news poses a significant threat not only by disseminating misleading information but also by undermining the very foundations of democracy. The recent advance of generative artificial intelligence has further exacerbated the challenge of distinguishing genuine news from fabricated stories. In response to this challenge, we introduce VeraCT Scan, a novel retrieval-augmented system for fake news detection. This system operates by extracting the core facts from a given piece of news and subsequently conducting an internet-wide search to identify corroborating or conflicting reports. Then sources' credibility is leveraged for information verification. Besides determining the veracity of news, we also provide transparent evidence and reasoning to support its conclusions, resulting in the interpretability and trust in the results. In addition to GPT-4 Turbo, Llama-2 13B is also fine-tuned for news content understanding, information verification, and reasoning. Both implementations have demonstrated state-of-the-art accuracy in the realm of fake news detection.

The Jiangmen Underground Neutrino Observatory (JUNO) is a multi-purpose neutrino experiment under construction in South of China. This paper presents an updated estimate of JUNO's sensitivity to the neutrino mass ordering using the reactor antineutrinos emitted from eight nuclear reactor cores in the Taishan and Yangjiang nuclear power plants. This measurement is planned by studying the fine interference pattern caused by quasi-vacuum oscillations in the oscillated antineutrino spectrum at a baseline of 52.5~km and is completely independent of the CP violating phase and the neutrino mixing angle $\theta_{23}$. The sensitivity is obtained through a joint analysis of JUNO and TAO detectors utilizing the best available knowledge to date about the location and overburden of the JUNO experimental site, the local and global nuclear reactors, the JUNO and TAO detectors responses, the expected event rates and spectra of signal and backgrounds, and the systematic uncertainties of the analysis inputs. It is found that a 3$\sigma$ median sensitivity to reject the wrong mass ordering hypothesis can be reached with an exposure of about 6.5 years $\times$ 26.6~GW thermal power.

This paper presents the energy resolution study in the JUNO experiment, incorporating the latest knowledge acquired during the detector construction phase. The determination of neutrino mass ordering in JUNO requires an exceptional energy resolution better than 3\% at 1 MeV. To achieve this ambitious goal, significant efforts have been undertaken in the design and production of the key components of the JUNO detector. Various factors affecting the detection of inverse beta decay signals have an impact on the energy resolution, extending beyond the statistical fluctuations of the detected number of photons, such as the properties of liquid scintillator, performance of photomultiplier tubes, and the energy reconstruction algorithm. To account for these effects, a full JUNO simulation and reconstruction approach is employed. This enables the modeling of all relevant effects and the evaluation of associated inputs to accurately estimate the energy resolution. The study reveals an energy resolution of 2.95\% at 1 MeV. Furthermore, the study assesses the contribution of major effects to the overall energy resolution budget. This analysis serves as a reference for interpreting future measurements of energy resolution during JUNO data taking. Moreover, it provides a guideline in comprehending the energy resolution characteristics of liquid scintillator-based detectors.

We explore the bound neutrons decay into invisible particles (e.g., $n\rightarrow 3 \nu$ or $nn \rightarrow 2 \nu$) in the JUNO liquid scintillator detector. The invisible decay includes two decay modes: $ n \rightarrow { inv} $ and $ nn \rightarrow { inv} $. The invisible decays of $s$-shell neutrons in $^{12}{\rm C}$ will leave a highly excited residual nucleus. Subsequently, some de-excitation modes of the excited residual nuclei can produce a time- and space-correlated triple coincidence signal in the JUNO detector. Based on a full Monte Carlo simulation informed with the latest available data, we estimate all backgrounds, including inverse beta decay events of the reactor antineutrino $\bar{\nu}_e$, natural radioactivity, cosmogenic isotopes and neutral current interactions of atmospheric neutrinos. Pulse shape discrimination and multivariate analysis techniques are employed to further suppress backgrounds. With two years of exposure, JUNO is expected to give an order of magnitude improvement compared to the current best limits. After 10 years of data taking, the JUNO expected sensitivities at a 90% confidence level are $\tau/B( n \rightarrow { inv} ) > 5.0 \times 10^{31} \, {\rm yr}$ and $\tau/B( nn \rightarrow { inv} ) > 1.4 \times 10^{32} \, {\rm yr}$., Comment: 28 pages, 7 figures, 4 tables

Understanding plasma turbulence requires a synthesis of experiments, observations, theory, and simulations. In the case of kinetic plasmas such as the solar wind, the lack of collisions renders the fluid closures such as viscosity meaningless and one needs to resort to higher order fluid models or kinetic models. Typically, the computational expense in such models is managed by simulating artificial values of certain parameters such as the ratio of the Alfv\'en speed to the speed of light ($v_A/c$) or the relative mass ratio of ions and electrons ($m_i/m_e$). Although, typically care is taken to use values as close as possible to realistic values within the computational constraints, these artificial values could potentially introduce unphysical effects. These unphysical effects could be significant at sub-ion scales, where kinetic effects are the most important. In this paper, we use the ten-moment fluid model in the Gkeyll framework to perform controlled numerical experiments, systematically varying the ion-electron mass ratio from a small value down to the realistic proton-electron mass ratio. We show that the unphysical mass ratio has a significant effect on the kinetic range dynamics as well as the heating of both the plasma species. The dissipative process for both ions and electrons become more compressive in nature, although the ions remain nearly incompressible in all cases. The electrons move from being dominated by incompressive viscous like heating/dissipation, to very compressive heating/dissipation dominated by compressions/rarefactions. While the heating change is significant for the electrons, a mass ratio of $m_i/m_e \sim 250$ captures the asymptotic behaviour of electron heating., Comment: 13 pages (including bibliography), 11 figures and 2 tables

Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability. However, the computational cost of MLIPs limits their applicability to chemically disordered systems requiring large simulation cells or to sample-intensive statistical methods. Here, we report the use of continuous and differentiable alchemical degrees of freedom in atomistic materials simulations, exploiting the fact that graph neural network MLIPs represent discrete elements as real-valued tensors. The proposed method introduces alchemical atoms with corresponding weights into the input graph, alongside modifications to the message-passing and readout mechanisms of MLIPs, and allows smooth interpolation between the compositional states of materials. The end-to-end differentiability of MLIPs enables efficient calculation of the gradient of energy with respect to the compositional weights. Leveraging these gradients, we propose methodologies for optimizing the composition of solid solutions towards target macroscopic properties and conducting alchemical free energy simulations to quantify the free energy of vacancy formation and composition changes. The approach offers an avenue for extending the capabilities of universal MLIPs in the modeling of compositional disorder and characterizing the phase stabilities of complex materials systems.

The first public 0.9-4.4{\mu}m NIRCam images of the North Ecliptic Pole (NEP) Time Domain Field (TDF) uncovered galaxies displaying point-source features in their cores as seen in the longer wavelength filters. We visually identified a sample of 66 galaxies (~1 galaxy per arcmin2) with point-like cores and have modeled their two-dimensional light profiles with GalFit, identifying 16 galactic nuclei with measurable point-source components. GalFit suggests the visual sample is a mix of both compact stellar bulge and point-source galaxy cores. This core classification is complemented by spectral energy distribution (SED) modeling to infer the sample's active galactic nucleus (AGN) and host-galaxy parameters. For galaxies with measurable point-source components, the median fractional AGN contribution to their 0.1-30.0{\mu}m flux is 0.44, and 14/16 are color-classified AGN. We conclude that near-infrared point-source galaxy cores are signatures of AGN. In addition, we define an automated sample-selection criterion to identify these point-source features. These criteria can be used in other extant and future NIRCam images to streamline the search for galaxies with unresolved IR-luminous AGN. The James Webb Space Telescope's superb angular resolution and sensitivity at infrared wavelengths is resurrecting the morphological identification of AGN., Comment: 17 pages, 9 figures, 2 tables

Diffusion models have demonstrated superior performance across various generative tasks including images, videos, and audio. However, they encounter difficulties in directly generating high-resolution samples. Previously proposed solutions to this issue involve modifying the architecture, further training, or partitioning the sampling process into multiple stages. These methods have the limitation of not being able to directly utilize pre-trained models as-is, requiring additional work. In this paper, we introduce upsample guidance, a technique that adapts pretrained diffusion model (e.g., $512^2$) to generate higher-resolution images (e.g., $1536^2$) by adding only a single term in the sampling process. Remarkably, this technique does not necessitate any additional training or relying on external models. We demonstrate that upsample guidance can be applied to various models, such as pixel-space, latent space, and video diffusion models. We also observed that the proper selection of guidance scale can improve image quality, fidelity, and prompt alignment., Comment: 15 pages, 15 Figures

The Rayleigh-Taylor (RT) instability is ubiquitously observed, yet has traditionally been studied using ideal fluid models. Collisionality can vary strongly across the fluid interface, and previous work demonstrates the necessity of kinetic models to completely capture dynamics in certain collisional regimes. Where previous kinetic simulations used spatially- and temporally-constant collision frequency, this work presents 5-dimensional (two spatial, three velocity dimensions) continuum-kinetic simulations of the RT instability using a more realistic spatially-varying collision frequency. Three cases of collisional variation are explored for two Atwood numbers: low to intermediate, intermediate to high, and low to high. The low to intermediate case exhibits no RT instability growth, while the intermediate to high case is similar to a fluid limit kinetic case with interface widening biased towards the lower collisionality region. A novel contribution of this work is the low to high collisionality case that shows significantly altered instability growth through upward movement of the interface and damped spike growth due to increased free-streaming particle diffusion in the lower region. Contributions to the energy-flux from the non-Maxwellian portions of the distribution function are not accessible to fluid models and are greatest in magnitude in the spike and regions of low collisionality. Increasing the Atwood number results in greater RT instability growth and reduced upward interface movement. Deviation of the distribution function from Maxwellian is inversely proportional to collision frequency and concentrated around the fluid interface. The linear phase of RT instability growth is well-described by theoretical linear growth rates accounting for viscosity and diffusion.

Understanding the conversation abilities of Large Language Models (LLMs) can help lead to its more cautious and appropriate deployment. This is especially important for safety-critical domains like mental health, where someone's life may depend on the exact wording of a response to an urgent question. In this paper, we propose a novel framework for evaluating the nuanced conversation abilities of LLMs. Within it, we develop a series of quantitative metrics developed from literature on using psychotherapy conversation analysis literature. While we ensure that our framework and metrics are transferable by researchers to relevant adjacent domains, we apply them to the mental health field. We use our framework to evaluate several popular frontier LLMs, including some GPT and Llama models, through a verified mental health dataset. Our results show that GPT4 Turbo can perform significantly more similarly to verified therapists than other selected LLMs. We conduct additional analysis to examine how LLM conversation performance varies across specific mental health topics. Our results indicate that GPT4 Turbo performs well in achieving high correlation with verified therapists in particular topics such as Parenting and Relationships. We believe our contributions will help researchers develop better LLMs that, in turn, will more positively support people's lives.