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The recent discovery of an axial amplitude (Higgs) mode in the long-studied charge density wave (CDW) systems GdTe$_3$ and LaTe$_3$ suggests a heretofore unidentified hidden order. A theoretical study proposed that the axial Higgs results from a hidden ferroaxial component of the CDW, which could arise from non-trivial orbital texture. Here, we report extensive experimental studies on ErTe$_3$ and HoTe$_3$ that possess a high-temperature CDW similar to other RTe$_3$ (R = rare earth), along with an additional low-temperature CDW with an orthogonal ordering vector. Combining Raman spectroscopy with large-angle convergent beam electron diffraction (LACBED), rotational anisotropy second-harmonic generation (RA-SHG), and muon-spin relaxation ($\mu$SR), we provide unambiguous evidence that the high-temperature CDW breaks translation, rotation, and all vertical and diagonal mirror symmetries, but not time-reversal or inversion. In contrast, the low-temperature CDW only additionally breaks translation symmetry. Simultaneously, Raman scattering shows the high-temperature CDW produces an axial Higgs mode while the low-temperature mode is scalar. The weak monoclinic structural distortion and clear axial response in Raman and SHG are consistent with a ferroaxial phase in RTe$_3$ driven by coupled orbital and charge orders. Thus, our study provides a new standard for uncovering unconventional orders and confirms the power of Higgs modes to reveal them., Comment: 28 pages, 5 figures

Artificial intelligence agents are increasingly capable of performing complex tasks across various domains. As these agents advance, there is a growing need to accurately measure and benchmark their capabilities, particularly in accelerating AI research and development. Current benchmarks focus on general machine learning tasks, but lack comprehensive evaluation methods for assessing AI agents' abilities in tackling research-level problems and competition-level challenges in the field of AI. We present the ML Research Benchmark (MLRB), comprising 7 competition-level tasks derived from recent machine learning conference tracks. These tasks span activities typically undertaken by AI researchers, including model training efficiency, pretraining on limited data, domain specific fine-tuning, and model compression. This paper introduces a novel benchmark and evaluates it using agent scaffolds powered by frontier models, including Claude-3 and GPT-4o. The results indicate that the Claude-3.5 Sonnet agent performs best across our benchmark, excelling in planning and developing machine learning models. However, both tested agents struggled to perform non-trivial research iterations. We observed significant performance variations across tasks, highlighting the complexity of AI development and the challenges in creating versatile agent scaffolds. While current AI agents can successfully navigate complex instructions and produce baseline results, they fall short of the capabilities required for advanced AI research. The ML Research Benchmark provides a valuable framework for assessing and comparing AI agents on tasks mirroring real-world AI research challenges.

Foundation models applied to bio-molecular space hold promise to accelerate drug discovery. Molecular representation is key to building such models. Previous works have typically focused on a single representation or view of the molecules. Here, we develop a multi-view foundation model approach, that integrates molecular views of graph, image and text. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules and then aggregated into combined representations. Our multi-view model is validated on a diverse set of 18 tasks, encompassing ligand-protein binding, molecular solubility, metabolism and toxicity. We show that the multi-view models perform robustly and are able to balance the strengths and weaknesses of specific views. We then apply this model to screen compounds against a large (>100 targets) set of G Protein-Coupled receptors (GPCRs). From this library of targets, we identify 33 that are related to Alzheimer's disease. On this subset, we employ our model to identify strong binders, which are validated through structure-based modeling and identification of key binding motifs., Comment: 34 pages including supplement. 9 figures, 4 tables

Lithium-ion batteries are a key energy storage technology driving revolutions in mobile electronics, electric vehicles and renewable energy storage. Capacity retention is a vital performance measure that is frequently utilized to assess whether these batteries have approached their end-of-life. Machine learning (ML) offers a powerful tool for predicting capacity degradation based on past data, and, potentially, prior physical knowledge, but the degree to which an ML prediction can be trusted is of significant practical importance in situations where consequential decisions must be made based on battery state of health. This study explores the efficacy of fully Bayesian machine learning in forecasting battery health with the quantification of uncertainty in its predictions. Specifically, we implemented three probabilistic ML approaches and evaluated the accuracy of their predictions and uncertainty estimates: a standard Gaussian process (GP), a structured Gaussian process (sGP), and a fully Bayesian neural network (BNN). In typical applications of GP and sGP, their hyperparameters are learned from a single sample while, in contrast, BNNs are typically pre-trained on an existing dataset to learn the weight distributions before being used for inference. This difference in methodology gives the BNN an advantage in learning global trends in a dataset and makes BNNs a good choice when training data is available. However, we show that pre-training can also be leveraged for GP and sGP approaches to learn the prior distributions of the hyperparameters and that in the case of the pre-trained sGP, similar accuracy and improved uncertainty estimation compared to the BNN can be achieved. This approach offers a framework for a broad range of probabilistic machine learning scenarios where past data is available and can be used to learn priors for (hyper)parameters of probabilistic ML models.

Cu$_2$IrO$_3$ has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical transport techniques to unveil the electronic structure of Cu$_2$IrO$_3$ at ambient and high pressures. Despite featuring a $\mathrm{Ir^{4+}}$ $J_{\rm{eff}}=1/2$ state at ambient pressure, Ir $L_{3}$ edge resonant inelastic x-ray scattering reveals broadened electronic excitations that point to the importance of Ir $5d$-Cu $3d$ interaction. High pressure first drives an Ir-Ir dimer state with collapsed $\langle \mathbf{L} \cdot \mathbf{S} \rangle$ and $\langle L_z \rangle/\langle S_z \rangle$, signaling the formation of $5d$ molecular orbitals. A novel $\mathrm{Cu \to Ir}$ charge transfer is observed at the onset of phase 5 above 30 GPa at low temperatures, leading to an approximate $\mathrm{Ir^{3+}}$ and $\mathrm{Cu^{1.5+}}$ valence, with persistent insulating electrical transport seemingly driven by charge segregation of Cu 1+/2+ ions into distinct sites. Concomitant x-ray spectroscopy and scattering measurements through different thermodynamic paths demonstrate a strong electron-lattice coupling, with $J_{\rm{eff}}=1/2$ and $\mathrm{Ir^{3+}}$/$\mathrm{Cu^{1.5+}}$ electronic states occurring only in phases 1 and 5, respectively. Remarkably, the charge-transferred state can only be reached if Cu$_2$IrO$_3$ is pressurized at low temperature, suggesting that phonons play an important role in the stability of this phase. These results point to the choice of thermodynamic path across interplanar collapse transition as a key route to access novel states in intercalated iridates., Comment: 8 pages, 4 figures, see ancillary file for Supplemental Material

The Department of Defense (DOD) offers education and training to foreign military personnel--known as international military students--at United States (U.S.) DOD sites. After a student killed 3 people at a base in Florida in 2019, questions were raised about personnel safety at DOD sites hosting students for training. The William M. (Mac) Thornberry National Defense Authorization Act for Fiscal Year 2021 includes a provision for the Government Accountability Office (GAO) to review DOD's implementation of security vetting for international military students and accompanying family members. This report assesses the extent to which: (1) DOD has developed vetting procedures for international military students and addressed any implementation challenges; and (2) State and DOD have shared information related to students' training at DOD sites in the U.S. GAO reviewed documentation, analyzed vetting result data for October 1, 2019, through March 31, 2023, and interviewed DOD and State officials and stakeholders from six unified combatant commands and three U.S. embassies. Some stakeholders found opportunities for improvement, and GAO is making four recommendations, including for DOD to assess vetting implementation and take action to mitigate any factors affecting implementation as identified in its assessment, and for DOD and State to clarify roles and responsibilities for sharing information.

A random set $S$ is $p$-spread if, for all sets $T$, $$\mathbb{P}(S \supseteq T) \leq p^{|T|}.$$ There is a constant $C>1$ large enough that for every graph $G$ with maximum degree $D$, there is a $C/D$-spread distribution on $(D+1)$-colorings of $G$. Making use of a connection between thresholds and spread distributions due to Frankston, Kahn, Narayanan, and Park, a palette sparsification theorem of Assadi, Chen, and Khanna follows., Comment: 18 pages

We share observations and challenges from an ongoing effort to implement Explainable AI (XAI) in a domain-specific workflow for cybersecurity analysts. Specifically, we briefly describe a preliminary case study on the use of XAI for source code classification, where accurate assessment and timeliness are paramount. We find that the outputs of state-of-the-art saliency explanation techniques (e.g., SHAP or LIME) are lost in translation when interpreted by people with little AI expertise, despite these techniques being marketed for non-technical users. Moreover, we find that popular XAI techniques offer fewer insights for real-time human-AI workflows when they are post hoc and too localized in their explanations. Instead, we observe that cyber analysts need higher-level, easy-to-digest explanations that can offer as little disruption as possible to their workflows. We outline unaddressed gaps in practical and effective XAI, then touch on how emerging technologies like Large Language Models (LLMs) could mitigate these existing obstacles., Comment: ACM CHI 2024 Workshop on Human-Centered Explainable AI (HCXAI)

It is shown that the following holds for each $\varepsilon >0$. For $G$ an $n$-vertex graph of maximum degree $D$, lists $S_v$ ($v\in V(G)$), and $L_v$ chosen uniformly from the ($(1+\varepsilon)\ln n$)-subsets of $S_v$ (independent of other choices), \[ \mbox{$G$ admits a proper coloring $\sigma$ with $\sigma_v\in L_v$ $\forall v$} \] with probability tending to 1 as $D\to \infty$. When each $S_v $ is $\{1\dots D+1\}$, this is an asymptotically optimal version of the ``palette sparsification'' theorem of Assadi, Chen and Khanna that was proved in an earlier paper by the present authors., Comment: 37 pages, 0 figures. arXiv admin note: text overlap with arXiv:2306.00171

Generalizing an argument of Matiyasevich, we illustrate a method to generate infinitely many diophantine equations whose solutions can be completely described by linear recurrences. In particular, we provide an integer-coefficient polynomial $p(x, y, z)$ whose only integer roots are consecutive triples of Tribonacci numbers., Comment: This version corrects a misstated date

The Skipper-in-CMOS image sensor integrates the non-destructive readout capability of Skipper Charge Coupled Devices (Skipper-CCDs) with the high conversion gain of a pinned photodiode in a CMOS imaging process, while taking advantage of in-pixel signal processing. This allows both single photon counting as well as high frame rate readout through highly parallel processing. The first results obtained from a 15 x 15 um^2 pixel cell of a Skipper-in-CMOS sensor fabricated in Tower Semiconductor's commercial 180 nm CMOS Image Sensor process are presented. Measurements confirm the expected reduction of the readout noise with the number of samples down to deep sub-electron noise of 0.15rms e-, demonstrating the charge transfer operation from the pinned photodiode and the single photon counting operation when the sensor is exposed to light. The article also discusses new testing strategies employed for its operation and characterization., Comment: 7 pages, 10 figures

Methods for estimating heterogeneous treatment effects (HTE) from observational data have largely focused on continuous or binary outcomes, with less attention paid to survival outcomes and almost none to settings with competing risks. In this work, we develop censoring unbiased transformations (CUTs) for survival outcomes both with and without competing risks. After converting time-to-event outcomes using these CUTs, direct application of HTE learners for continuous outcomes yields consistent estimates of heterogeneous cumulative incidence effects, total effects, and separable direct effects. Our CUTs enable application of a much larger set of state of the art HTE learners for censored outcomes than had previously been available, especially in competing risks settings. We provide generic model-free learner-specific oracle inequalities bounding the finite-sample excess risk. The oracle efficiency results depend on the oracle selector and estimated nuisance functions from all steps involved in the transformation. We demonstrate the empirical performance of the proposed methods in simulation studies.

We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and within the temperature range of 15 to 75K, observing the FCC-hR1-cI16 phase transitions. 6Li and 7Li show some differences at the structural boundaries, with a potential shift of the phase boundaries of 6Li to lower pressures. Density functional theory calculations and topological analysis of the electron density elucidates the superconducting properties and interatomic interactions within these phases of lithium., Comment: (24 pages, 10 figures, 2 tables, 2 parts including main manuscript and the supplementary information section)

1. Abrupt environmental changes can lead to evolutionary shifts in not only mean (optimal value), but also variance of descendants in trait evolution. There are some methods to detect shifts in optimal value but few studies consider shifts in variance. 2. We use a multi-optima and multi-variance OU process model to describe the trait evolution process with shifts in both optimal value and variance and provide analysis of how the covariance between species changes when shifts in variance occur along the path. 3. We propose a new method to detect the shifts in both variance and optimal values based on minimizing the loss function with L1 penalty. We implement our method in a new R package, ShiVa (Detection of evolutionary shifts in variance). 4. We conduct simulations to compare our method with the two methods considering only shifts in optimal values (l1ou; PhylogeneticEM). Our method shows strength in predictive ability and includes far fewer false positive shifts in optimal value compared to other methods when shifts in variance actually exist. When there are only shifts in optimal value, our method performs similarly to other methods. We applied our method to the cordylid data, ShiVa outperformed l1ou and phyloEM, exhibiting the highest log-likelihood and lowest BIC.

Machine learning models built on training data with multiple modalities can reveal new insights that are not accessible through unimodal datasets. For example, cardiac magnetic resonance images (MRIs) and electrocardiograms (ECGs) are both known to capture useful information about subjects' cardiovascular health status. A multimodal machine learning model trained from large datasets can potentially predict the onset of heart-related diseases and provide novel medical insights about the cardiovascular system. Despite the potential benefits, it is difficult for medical experts to explore multimodal representation models without visual aids and to test the predictive performance of the models on various subpopulations. To address the challenges, we developed a visual analytics system called Latent Space Explorer. Latent Space Explorer provides interactive visualizations that enable users to explore the multimodal representation of subjects, define subgroups of interest, interactively decode data with different modalities with the selected subjects, and inspect the accuracy of the embedding in downstream prediction tasks. A user study was conducted with medical experts and their feedback provided useful insights into how Latent Space Explorer can help their analysis and possible new direction for further development in the medical domain., Comment: 7 pages, 5 figures

This paper uses mathematics to analyze the challenges of geometrically noisy environments on triangulation. Given widely accepted algorithmic triangulation methods, such as O (n ln n) or a simpler O (n^3) method, we can mathematically prove that triangulation of any two dimensional polygonal region is possible, albeit impractical in some cases. Further, we consider the implications of environments in which a z-axis is present, as seen in cellular triangulation. In many of the cases where consideration of the z-axis is necessary, we recognize the absence of a fixed or known point of origin and consider methods of addressing this challenge., Comment: 4 pages, 11 figures