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Inverse weighting with an estimated propensity score is widely used by estimation methods in causal inference to adjust for confounding bias. However, directly inverting propensity score estimates can lead to instability, bias, and excessive variability due to large inverse weights, especially when treatment overlap is limited. In this work, we propose a post-hoc calibration algorithm for inverse propensity weights that generates well-calibrated, stabilized weights from user-supplied, cross-fitted propensity score estimates. Our approach employs a variant of isotonic regression with a loss function specifically tailored to the inverse propensity weights. Through theoretical analysis and empirical studies, we demonstrate that isotonic calibration improves the performance of doubly robust estimators of the average treatment effect.

In causal inference, many estimands of interest can be expressed as a linear functional of the outcome regression function; this includes, for example, average causal effects of static, dynamic and stochastic interventions. For learning such estimands, in this work, we propose novel debiased machine learning estimators that are doubly robust asymptotically linear, thus providing not only doubly robust consistency but also facilitating doubly robust inference (e.g., confidence intervals and hypothesis tests). To do so, we first establish a key link between calibration, a machine learning technique typically used in prediction and classification tasks, and the conditions needed to achieve doubly robust asymptotic linearity. We then introduce calibrated debiased machine learning (C-DML), a unified framework for doubly robust inference, and propose a specific C-DML estimator that integrates cross-fitting, isotonic calibration, and debiased machine learning estimation. A C-DML estimator maintains asymptotic linearity when either the outcome regression or the Riesz representer of the linear functional is estimated sufficiently well, allowing the other to be estimated at arbitrarily slow rates or even inconsistently. We propose a simple bootstrap-assisted approach for constructing doubly robust confidence intervals. Our theoretical and empirical results support the use of C-DML to mitigate bias arising from the inconsistent or slow estimation of nuisance functions.

Real-world data (RWD) and real-world evidence (RWE) have been increasingly used in medical product development and regulatory decision-making, especially for rare diseases. After outlining the challenges and possible strategies to address the challenges in rare disease drug development (see the accompanying paper), the Real-World Evidence (RWE) Scientific Working Group of the American Statistical Association Biopharmaceutical Section reviews the roles of RWD and RWE in clinical trials for drugs treating rare diseases. This paper summarizes relevant guidance documents and frameworks by selected regulatory agencies and the current practice on the use of RWD and RWE in natural history studies and the design, conduct, and analysis of rare disease clinical trials. A targeted learning roadmap for rare disease trials is described, followed by case studies on the use of RWD and RWE to support a natural history study and marketing applications in various settings.

Developing drugs for rare diseases presents unique challenges from a statistical perspective. These challenges may include slowly progressive diseases with unmet medical needs, poorly understood natural history, small population size, diversified phenotypes and geneotypes within a disorder, and lack of appropriate surrogate endpoints to measure clinical benefits. The Real-World Evidence (RWE) Scientific Working Group of the American Statistical Association Biopharmaceutical Section has assembled a research team to assess the landscape including challenges and possible strategies to address these challenges and the role of real-world data (RWD) and RWE in rare disease drug development. This paper first reviews the current regulations by regulatory agencies worldwide and then discusses in more details the challenges from a statistical perspective in the design, conduct, and analysis of rare disease clinical trials. After outlining an overall development pathway for rare disease drugs, corresponding strategies to address the aforementioned challenges are presented. Other considerations are also discussed for generating relevant evidence for regulatory decision-making on drugs for rare diseases. The accompanying paper discusses how RWD and RWE can be used to improve the efficiency of rare disease drug development.

We performed a pump-probe experiment on the chiral magnet Cu$_2$OSeO$_3$ to study the relaxation dynamics of its non-collinear magnetic orders, employing a millisecond magnetic field pulse as the pump and resonant elastic x-ray scattering as the probe. Our findings reveal that the system requires $\sim$0.2 s to stabilize after the perturbation applied to both the conical and skyrmion lattice phase; significantly slower than the typical nanosecond timescale observed in micromagnetics. This prolonged relaxation is attributed to the formation and slow dissipation of local topological defects, such as emergent monopoles. By unveiling the experimental lifetime of these emergent singularities in a non-collinear magnetic system, our study highlights a universal relaxation mechanism in solitonic textures within the slow dynamics regime, offering new insights into topological physics and advanced information storage solutions., Comment: 6 pages, 4 figures

In this paper we propose the Highly Adaptive Ridge (HAR): a regression method that achieves a $n^{-1/3}$ dimension-free L2 convergence rate in the class of right-continuous functions with square-integrable sectional derivatives. This is a large nonparametric function class that is particularly appropriate for tabular data. HAR is exactly kernel ridge regression with a specific data-adaptive kernel based on a saturated zero-order tensor-product spline basis expansion. We use simulation and real data to confirm our theory. We demonstrate empirical performance better than state-of-the-art algorithms for small datasets in particular.

Spatial (dataflow) computer architectures can mitigate the control and performance overhead of classical von Neumann architectures such as traditional CPUs. Driven by the popularity of Machine Learning (ML) workloads, spatial devices are being marketed as ML inference accelerators. Despite providing a rich software ecosystem for ML practitioners, their adoption in other scientific domains is hindered by the steep learning curve and lack of reusable software, which makes them inaccessible to non-experts. We present our ongoing project AIEBLAS, an open-source, expandable implementation of Basic Linear Algebra Routines (BLAS) for the AMD AI Engine. Numerical routines are designed to be easily reusable, customized, and composed in dataflow programs, leveraging the characteristics of the targeted device without requiring the user to deeply understand the underlying hardware and programming model.

This paper pioneers the use of quantum machine learning (QML) for modeling the Ohmic contact process in GaN high-electron-mobility transistors (HEMTs) for the first time. Utilizing data from 159 devices and variational auto-encoder-based augmentation, we developed a quantum kernel-based regressor (QKR) with a 2-level ZZ-feature map. Benchmarking against six classical machine learning (CML) models, our QKR consistently demonstrated the lowest mean absolute error (MAE), mean squared error (MSE), and root mean squared error (RMSE). Repeated statistical analysis confirmed its robustness. Additionally, experiments verified an MAE of 0.314 ohm-mm, underscoring the QKR's superior performance and potential for semiconductor applications, and demonstrating significant advancements over traditional CML methods., Comment: This is the manuscript in the conference version. An expanded version for the journal will be released later and more information will be added. The author list, content, conclusion, and figures may change due to further research

Agricultural production requires careful management of inputs such as fungicides, insecticides, and herbicides to ensure a successful crop that is high-yielding, profitable, and of superior seed quality. Current state-of-the-art field crop management relies on coarse-scale crop management strategies, where entire fields are sprayed with pest and disease-controlling chemicals, leading to increased cost and sub-optimal soil and crop management. To overcome these challenges and optimize crop production, we utilize machine learning tools within a virtual field environment to generate localized management plans for farmers to manage biotic threats while maximizing profits. Specifically, we present AgGym, a modular, crop and stress agnostic simulation framework to model the spread of biotic stresses in a field and estimate yield losses with and without chemical treatments. Our validation with real data shows that AgGym can be customized with limited data to simulate yield outcomes under various biotic stress conditions. We further demonstrate that deep reinforcement learning (RL) policies can be trained using AgGym for designing ultra-precise biotic stress mitigation strategies with potential to increase yield recovery with less chemicals and lower cost. Our proposed framework enables personalized decision support that can transform biotic stress management from being schedule based and reactive to opportunistic and prescriptive. We also release the AgGym software implementation as a community resource and invite experts to contribute to this open-sourced publicly available modular environment framework. The source code can be accessed at: https://github.com/SCSLabISU/AgGym.

Chromium ditelluride, CrTe$_2$, is an attractive candidate van der Waals material for hosting 2D magnetism. However, how the room-temperature ferromagnetism of the bulk evolves as the sample is thinned to the single-layer limit has proved controversial. This, in part, reflects its metastable nature, vs. a series of more stable self-intercalation compounds with higher relative Cr:Te stoichiometry. Here, exploiting a recently-developed method for enhancing nucleation in molecular beam epitaxy growth of transition-metal chalcogenides, we demonstrate the selective stabilisation of high-coverage CrTe$_2$ and Cr$_{2+\varepsilon}$Te$_3$ epitaxial monolayers. Combining X-ray magnetic circular dichroism, scanning tunnelling microscopy, and temperature-dependent angle-resolved photoemission, we demonstrate that both compounds order magnetically with a similar Tc. We find, however, that monolayer CrTe$_2$ forms as an anti-ferromagnetic metal, while monolayer Cr$_{2+\varepsilon}$Te$_3$ hosts an intrinsic ferromagnetic semiconducting state. This work thus demonstrates that control over the self-intercalation of metastable Cr-based chalcogenides provides a powerful route for tuning both their metallicity and magnetic structure, establishing the Cr-Te system as a flexible materials class for future 2D spintronics.

The rapid growth of Internet of Things (IoT) devices necessitates efficient data compression techniques to handle the vast amounts of data generated by these devices. In this context, chemiresistive sensor arrays (CSAs), a simple-to-fabricate but crucial component in IoT systems, generate large volumes of data due to their simultaneous multi-sensor operations. Classical principal component analysis (cPCA) methods, a common solution to the data compression challenge, face limitations in preserving critical information during dimensionality reduction. In this study, we present quantum principal component analysis (qPCA) as a superior alternative to enhance information retention. Our findings demonstrate that qPCA outperforms cPCA in various back-end machine-learning modeling tasks, particularly in low-dimensional scenarios when limited Quantum bits (qubits) can be accessed. These results underscore the potential of noisy intermediate-scale quantum (NISQ) computers, despite current qubit limitations, to revolutionize data processing in real-world IoT applications, particularly in enhancing the efficiency and reliability of CSA data compression and readout.

Disruptions in clinical trials may be due to external events like pandemics, warfare, and natural disasters. Resulting complications may lead to unforeseen intercurrent events (events that occur after treatment initiation and affect the interpretation of the clinical question of interest or the existence of the measurements associated with it). In Uschner et al. (2023), several example clinical trial disruptions are described: treatment effect drift, population shift, change of care, change of data collection, and change of availability of study medication. A complex randomized controlled trial (RCT) setting with (planned or unplanned) intercurrent events is then described, and randomization tests are presented as a means for non-parametric inference that is robust to violations of assumption typically made in clinical trials. While estimation methods like Targeted Learning (TL) are valid in such settings, we do not see where the authors make the case that one should be going for a randomization test in such disrupted RCTs. In this discussion, we comment on the appropriateness of TL and the accompanying TL Roadmap in the context of disrupted clinical trials. We highlight a few key articles related to the broad applicability of TL for RCTs and real-world data (RWD) analyses with intercurrent events. We begin by introducing TL and motivating its utility in Section 2, and then in Section 3 we provide a brief overview of the TL Roadmap. In Section 4 we recite the example clinical trial disruptions presented in Uschner et al. (2023), discussing considerations and solutions based on the principles of TL. We request in an authors' rejoinder a clear theoretical demonstration with specific examples in this setting that a randomization test is the only valid inferential method relative to one based on following the TL Roadmap., Comment: This article is an un-refereed, Authors Original Version

The field of single-cell biology is growing rapidly and is generating large amounts of data from a variety of species, disease conditions, tissues, and organs. Coordinated efforts such as CZI CELLxGENE, HuBMAP, Broad Institute Single Cell Portal, and DISCO, allow researchers to access large volumes of curated datasets. Although the majority of the data is from scRNAseq experiments, a wide range of other modalities are represented as well. These resources have created an opportunity to build and expand the computational biology ecosystem to develop tools necessary for data reuse, and for extracting novel biological insights. Here, we highlight achievements made so far, areas where further development is needed, and specific challenges that need to be overcome.

This manuscript explores the intersection of surrogate outcomes and adaptive designs in statistical research. While surrogate outcomes have long been studied for their potential to substitute long-term primary outcomes, current surrogate evaluation methods do not directly account for the potential benefits of using surrogate outcomes to adapt randomization probabilities in adaptive randomized trials that aim to learn and respond to treatment effect heterogeneity. In this context, surrogate outcomes can benefit participants in the trial directly (i.e. improve expected outcome of newly-enrolled participants) by allowing for more rapid adaptation of randomization probabilities, particularly when surrogates enable earlier detection of heterogeneous treatment effects and/or indicate the optimal (individualized) treatment with stronger signals. Our study introduces a novel approach for surrogate evaluation that quantifies both of these benefits in the context of sequential adaptive experiment designs. We also propose a new Covariate-Adjusted Response-Adaptive (CARA) design that incorporates an Online Superlearner to assess and adaptively choose surrogate outcomes for updating treatment randomization probabilities. We introduce a Targeted Maximum Likelihood Estimator that addresses data dependency challenges in adaptively collected data and achieves asymptotic normality under reasonable assumptions without relying on parametric model assumptions. The robust performance of our adaptive design with Online Superlearner is presented via simulations. Our framework not only contributes a method to more comprehensively quantifying the benefits of candidate surrogate outcomes and choosing between them, but also offers an easily generalizable tool for evaluating various adaptive designs and making inferences, providing insights into alternative choices of designs.

The validity of medical studies based on real-world clinical data, such as observational studies, depends on critical assumptions necessary for drawing causal conclusions about medical interventions. Many published studies are flawed because they violate these assumptions and entail biases such as residual confounding, selection bias, and misalignment between treatment and measurement times. Although researchers are aware of these pitfalls, they continue to occur because anticipating and addressing them in the context of a specific study can be challenging without a large, often unwieldy, interdisciplinary team with extensive expertise. To address this expertise gap, we explore the use of large language models (LLMs) as co-pilot tools to assist researchers in identifying study design flaws that undermine the validity of causal inferences. We propose a conceptual framework for LLMs as causal co-pilots that encode domain knowledge across various fields, engaging with researchers in natural language interactions to provide contextualized assistance in study design. We provide illustrative examples of how LLMs can function as causal co-pilots, propose a structured framework for their grounding in existing causal inference frameworks, and highlight the unique challenges and opportunities in adapting LLMs for reliable use in epidemiological research.

Antiferromagnetic compounds chromium sesquioxide (Cr$_2$O$_3$) and dioxomolybdenum selenite present linear magnetoelectric effects. Anti-inversion symmetry in the corresponding magnetic crystal classes dictate the makeup of magnetic Bragg diffraction patterns. Copper axial and polar magnetic multipoles contribute to resonant x-ray and magnetic neutron amplitudes in a symmetry informed analysis of monoclinic Cu$_2$(MoO$_4$)(SeO$_3$) presented with a view to steering future diffraction experiments. The compound might be viewed as a low-dimensional quantum magnet on account of its crystal structure and extreme Cu spin (S = 1/2)., Comment: arXiv admin note: text overlap with arXiv:2406.17401

In environmental epidemiology, identifying subpopulations vulnerable to chemical exposures and those who may benefit differently from exposure-reducing policies is essential. For instance, sex-specific vulnerabilities, age, and pregnancy are critical factors for policymakers when setting regulatory guidelines. However, current semi-parametric methods for heterogeneous treatment effects are often limited to binary exposures and function as black boxes, lacking clear, interpretable rules for subpopulation-specific policy interventions. This study introduces a novel method using cross-validated targeted minimum loss-based estimation (TMLE) paired with a data-adaptive target parameter strategy to identify subpopulations with the most significant differential impact from simulated policy interventions that reduce exposure. Our approach is assumption-lean, allowing for the integration of machine learning while still yielding valid confidence intervals. We demonstrate the robustness of our methodology through simulations and application to NHANES data. Our analysis of NHANES data for persistent organic pollutants on leukocyte telomere length (LTL) identified age as the maximum effect modifier. Specifically, we found that exposure to 3,3',4,4',5-pentachlorobiphenyl (pcnb) consistently had a differential impact on LTL, with a one standard deviation reduction in exposure leading to a more pronounced increase in LTL among younger populations compared to older ones. We offer our method as an open-source software package, \texttt{EffectXshift}, enabling researchers to investigate the effect modification of continuous exposures. The \texttt{EffectXshift} package provides clear and interpretable results, informing targeted public health interventions and policy decisions.

Estimating the marginally adjusted dose-response curve for continuous treatments is a longstanding statistical challenge critical across multiple fields. In the context of parametric models, mis-specification may result in substantial bias, hindering the accurate discernment of the true data generating distribution and the associated dose-response curve. In contrast, non-parametric models face difficulties as the dose-response curve isn't pathwise differentiable, and then there is no $\sqrt{n}$-consistent estimator. The emergence of the Highly Adaptive Lasso (HAL) MLE by van der Laan [2015] and van der Laan [2017] and the subsequent theoretical evidence by van der Laan [2023] regarding its pointwise asymptotic normality and uniform convergence rates, have highlighted the asymptotic efficacy of the HAL-based plug-in estimator for this intricate problem. This paper delves into the HAL-based plug-in estimators, including those with cross-validation and undersmoothing selectors, and introduces the undersmoothed smoothness-adaptive HAL-based plug-in estimator. We assess these estimators through extensive simulations, employing detailed evaluation metrics. Building upon the theoretical proofs in van der Laan [2023], our empirical findings underscore the asymptotic effectiveness of the undersmoothed smoothness-adaptive HAL-based plug-in estimator in estimating the marginally adjusted dose-response curve.

We consider the problem of estimating the average treatment effect (ATE) when both randomized control trial (RCT) data and real-world data (RWD) are available. We decompose the ATE estimand as the difference between a pooled-ATE estimand that integrates RCT and RWD and a bias estimand that captures the conditional effect of RCT enrollment on the outcome. We introduce an adaptive targeted minimum loss-based estimation (A-TMLE) framework to estimate them. We prove that the A-TMLE estimator is root-n-consistent and asymptotically normal. Moreover, in finite sample, it achieves the super-efficiency one would obtain had one known the oracle model for the conditional effect of the RCT enrollment on the outcome. Consequently, the smaller the working model of the bias induced by the RWD is, the greater our estimator's efficiency, while our estimator will always be at least as efficient as an efficient estimator that uses the RCT data only. A-TMLE outperforms existing methods in simulations by having smaller mean-squared-error and 95% confidence intervals. A-TMLE could help utilize RWD to improve the efficiency of randomized trial results without biasing the estimates of intervention effects. This approach could allow for smaller, faster trials, decreasing the time until patients can receive effective treatments.

Understanding the high-frequency transport characteristics of magnetic tunnel junctions (MTJs) is crucial for the development of fast-operating spintronics memories and radio frequency devices. Here, we present the study of frequency-dependent capacitive current effect in CoFeB/MgO-based MTJs and its influence on magnetization dynamics using time-resolved magneto-optical Kerr effect technique. In our device operating at gigahertz frequencies, we find a large displacement current of the order of mA's, which does not break the tunnel barrier of the MTJ. Importantly, this current generates an Oersted field and spin-orbit torque, inducing magnetization dynamics. Our discovery holds promise for building robust MTJ devices operating under high current conditions, also highlighting the significance of capacitive impedance in high frequency magnetotransport techniques.

We consider estimation of conditional hazard functions and densities over the class of multivariate c\`adl\`ag functions with uniformly bounded sectional variation norm when data are either fully observed or subject to right-censoring. We demonstrate that the empirical risk minimizer is either not well-defined or not consistent for estimation of conditional hazard functions and densities. Under a smoothness assumption about the data-generating distribution, a highly-adaptive lasso estimator based on a particular data-adaptive sieve achieves the same convergence rate as has been shown to hold for the empirical risk minimizer in settings where the latter is well-defined. We use this result to study a highly-adaptive lasso estimator of a conditional hazard function based on right-censored data. We also propose a new conditional density estimator and derive its convergence rate. Finally, we show that the result is of interest also for settings where the empirical risk minimizer is well-defined, because the highly-adaptive lasso depends on a much smaller number of basis function than the empirical risk minimizer., Comment: 36 pages, 14 figures

Constrained learning has become increasingly important, especially in the realm of algorithmic fairness and machine learning. In these settings, predictive models are developed specifically to satisfy pre-defined notions of fairness. Here, we study the general problem of constrained statistical machine learning through a statistical functional lens. We consider learning a function-valued parameter of interest under the constraint that one or several pre-specified real-valued functional parameters equal zero or are otherwise bounded. We characterize the constrained functional parameter as the minimizer of a penalized risk criterion using a Lagrange multiplier formulation. We show that closed-form solutions for the optimal constrained parameter are often available, providing insight into mechanisms that drive fairness in predictive models. Our results also suggest natural estimators of the constrained parameter that can be constructed by combining estimates of unconstrained parameters of the data generating distribution. Thus, our estimation procedure for constructing fair machine learning algorithms can be applied in conjunction with any statistical learning approach and off-the-shelf software. We demonstrate the generality of our method by explicitly considering a number of examples of statistical fairness constraints and implementing the approach using several popular learning approaches.

We propose Deep Longitudinal Targeted Minimum Loss-based Estimation (Deep LTMLE), a novel approach to estimate the counterfactual mean of outcome under dynamic treatment policies in longitudinal problem settings. Our approach utilizes a transformer architecture with heterogeneous type embedding trained using temporal-difference learning. After obtaining an initial estimate using the transformer, following the targeted minimum loss-based likelihood estimation (TMLE) framework, we statistically corrected for the bias commonly associated with machine learning algorithms. Furthermore, our method also facilitates statistical inference by enabling the provision of 95% confidence intervals grounded in asymptotic statistical theory. Simulation results demonstrate our method's superior performance over existing approaches, particularly in complex, long time-horizon scenarios. It remains effective in small-sample, short-duration contexts, matching the performance of asymptotically efficient estimators. To demonstrate our method in practice, we applied our method to estimate counterfactual mean outcomes for standard versus intensive blood pressure management strategies in a real-world cardiovascular epidemiology cohort study.

Longitudinal settings involving outcome, competing risks and censoring events occurring and recurring in continuous time are common in medical research, but are often analyzed with methods that do not allow for taking post-baseline information into account. In this work, we define statistical and causal target parameters via the g-computation formula by carrying out interventions directly on the product integral representing the observed data distribution in a continuous-time counting process model framework. In recurrent events settings our target parameter identifies the expected number of recurrent events also in settings where the censoring mechanism or post-baseline treatment decisions depend on past information of post-baseline covariates such as the recurrent event process. We propose a flexible estimation procedure based on targeted maximum likelihood estimation coupled with highly adaptive lasso estimation to provide a novel approach for double robust and nonparametric inference for the considered target parameter. We illustrate the methods in a simulation study.

The rapid advancement of Internet of Things (IoT) necessitates the development of optimized nanoparticle-based Chemiresistive Sensor (CRS) arrays that are energy-efficient, specific, and sensitive. This study introduces an optimization strategy that employs a rapid ensemble learning-based model committee approach to achieve these goals. Utilizing machine learning models such as Elastic Net Regression, Random Forests, and XGBoost, among others, the strategy identifies the most impactful sensors in a CRS array for accurate classification. A weighted voting mechanism is introduced to aggregate the models' opinions in sensor selection, thereby setting up two distinct working modes, termed "Blue" and "Green". The Blue mode operates with all sensors for maximum detection capability, while the Green mode selectively activates only key sensors, significantly reducing energy consumption without compromising detection accuracy. The strategy is validated through theoretical calculations and Monte Carlo simulations, demonstrating its effectiveness and accuracy. The employed optimization strategy elevates the detection capability of CRS arrays while also pushing it closer to theoretical limits, promising significant implications for the development of low-cost, easily fabricable next-generation IoT sensor terminals., Comment: Accepted by ACS Applied Nano Materials

This paper presents an invariant Rauch-Tung- Striebel (IRTS) smoother applicable to systems with states that are an element of a matrix Lie group. In particular, the extended Rauch-Tung-Striebel (RTS) smoother is adapted to work within a matrix Lie group framework. The main advantage of the invariant RTS (IRTS) smoother is that the linearization of the process and measurement models is independent of the state estimate resulting in state-estimate-independent Jacobians when certain technical requirements are met. A sample problem is considered that involves estimation of the three dimensional pose of a rigid body on SE(3), along with sensor biases. The multiplicative RTS (MRTS) smoother is also reviewed and is used as a direct comparison to the proposed IRTS smoother using experimental data. Both smoothing methods are also compared to invariant and multiplicative versions of the Gauss-Newton approach to solving the batch state estimation problem., Comment: 8 pages, 3 figures, published in Robotics and Automation Letters

Macroscopic rotors are interesting model systems to test quantum theory and for quantum sensing. A promising approach for bringing these systems to the quantum regime is to combine sensitive detection with feedback cooling to reduce the thermal occupation of the mechanics. Here, we implement a backward-scattering scheme to efficiently detect all three libration modes of an optically levitated nanoparticle. We demonstrate parametric feedback cooling of all three libration degrees of freedom to below 16~mK, with one of the modes reaching the temperature of 1.3~mK, corresponding to a mean phonon number of 84. Finally, we characterize the backward-scattering scheme by determining its measurement efficiency to be 0.5\%.

In machine learning, model calibration and predictive inference are essential for producing reliable predictions and quantifying uncertainty to support decision-making. Recognizing the complementary roles of point and interval predictions, we introduce Self-Calibrating Conformal Prediction, a method that combines Venn-Abers calibration and conformal prediction to deliver calibrated point predictions alongside prediction intervals with finite-sample validity conditional on these predictions. To achieve this, we extend the original Venn-Abers procedure from binary classification to regression. Our theoretical framework supports analyzing conformal prediction methods that involve calibrating model predictions and subsequently constructing conditionally valid prediction intervals on the same data, where the conditioning set or conformity scores may depend on the calibrated predictions. Real-data experiments show that our method improves interval efficiency through model calibration and offers a practical alternative to feature-conditional validity., Comment: Accepted to Neurips 2024. Preprint previously titled Self-Consistent Conformal Prediction. https://openreview.net/forum?id=BJ6HkT7qIk&referrer=%5BAuthor%20Console%5D(%2Fgroup%3Fid%3DNeurIPS.cc%2F2024%2FConference%2FAuthors%23your-submissions)

Van der Waals materials provide a versatile toolbox for the emergence of new quantum phenomena and the fabrication of functional heterostructures. Among them, the trihalide VI3 stands out for its unique magnetic and structural landscape. Here we investigate the spin and orbital magnetic degrees of freedom in the layered ferromagnet VI3 by means of temperature-dependent x-ray absorption spectroscopy and x-ray magnetic circular and linear dichroism. We detect localized electronic states and reduced magnetic dimensionality, due to electronic correlations. We furthermore provide experimental evidence of (a) an unquenched orbital magnetic moment (up to 0.66(7)) in the ferromagnetic state, and (b) an instability of the orbital moment in proximity of the spin reorientation transition. Our results support a coherent picture where electronic correlations give rise to a strong magnetic anisotropy and a large orbital moment, and establish VI3 as a prime candidate for the study of orbital quantum effects.

We introduce efficient plug-in (EP) learning, a novel framework for the estimation of heterogeneous causal contrasts, such as the conditional average treatment effect and conditional relative risk. The EP-learning framework enjoys the same oracle-efficiency as Neyman-orthogonal learning strategies, such as DR-learning and R-learning, while addressing some of their primary drawbacks, including that (i) their practical applicability can be hindered by loss function non-convexity; and (ii) they may suffer from poor performance and instability due to inverse probability weighting and pseudo-outcomes that violate bounds. To avoid these drawbacks, EP-learner constructs an efficient plug-in estimator of the population risk function for the causal contrast, thereby inheriting the stability and robustness properties of plug-in estimation strategies like T-learning. Under reasonable conditions, EP-learners based on empirical risk minimization are oracle-efficient, exhibiting asymptotic equivalence to the minimizer of an oracle-efficient one-step debiased estimator of the population risk function. In simulation experiments, we illustrate that EP-learners of the conditional average treatment effect and conditional relative risk outperform state-of-the-art competitors, including T-learner, R-learner, and DR-learner. Open-source implementations of the proposed methods are available in our R package hte3.

We consider estimation of a functional parameter of a realistically modeled data distribution based on independent and identically distributed observations. Suppose that the true function is defined as the minimizer of the expectation of a specified loss function over its parameter space. Estimators of the true function are provided, viewed as a data-adaptive coordinate transformation for the true function. For any $J$-dimensional real valued cadlag function with finite sectional variation norm, we define a candidate ensemble estimator as the mapping from the data into the composition of the cadlag function and the $J$ estimated functions. Using $V$-fold cross-validation, we define the cross-validated empirical risk of each cadlag function specific ensemble estimator. We then define the Meta Highly Adaptive Lasso Minimum Loss Estimator (M-HAL-MLE) as the cadlag function that minimizes this cross-validated empirical risk over all cadlag functions with a uniform bound on the sectional variation norm. For each of the $V$ training samples, this yields a composition of the M-HAL-MLE ensemble and the $J$ estimated functions trained on the training sample. We can estimate the true function with the average of these $V$ estimated functions, which we call the M-HAL super-learner. The M-HAL super-learner converges to the oracle estimator at a rate $n^{-2/3}$ (up till $\log n$-factor) w.r.t. excess risk, where the oracle estimator minimizes the excess risk among all considered ensembles. The excess risk of the oracle estimator and true function is generally second order. Under weak conditions on the $J$ candidate estimators, target features of the undersmoothed M-HAL super-learner are asymptotically linear estimators of the corresponding target features of true function, with influence curve either the efficient influence curve, or potentially, a super-efficient influence curve.

FPGAs are increasingly prevalent in cloud deployments, serving as Smart NICs or network-attached accelerators. Despite their potential, developing distributed FPGA-accelerated applications remains cumbersome due to the lack of appropriate infrastructure and communication abstractions. To facilitate the development of distributed applications with FPGAs, in this paper we propose ACCL+, an open-source versatile FPGA-based collective communication library. Portable across different platforms and supporting UDP, TCP, as well as RDMA, ACCL+ empowers FPGA applications to initiate direct FPGA-to-FPGA collective communication. Additionally, it can serve as a collective offload engine for CPU applications, freeing the CPU from networking tasks. It is user-extensible, allowing new collectives to be implemented and deployed without having to re-synthesize the FPGA circuit. We evaluated ACCL+ on an FPGA cluster with 100 Gb/s networking, comparing its performance against software MPI over RDMA. The results demonstrate ACCL+'s significant advantages for FPGA-based distributed applications and highly competitive performance for CPU applications. We showcase ACCL+'s dual role with two use cases: seamlessly integrating as a collective offload engine to distribute CPU-based vector-matrix multiplication, and serving as a crucial and efficient component in designing fully FPGA-based distributed deep-learning recommendation inference.

Debiased machine learning estimators for nonparametric inference of smooth functionals of the data-generating distribution can suffer from excessive variability and instability. For this reason, practitioners may resort to simpler models based on parametric or semiparametric assumptions. However, such simplifying assumptions may fail to hold, and estimates may then be biased due to model misspecification. To address this problem, we propose Adaptive Debiased Machine Learning (ADML), a nonparametric framework that combines data-driven model selection and debiased machine learning techniques to construct asymptotically linear, adaptive, and superefficient estimators for pathwise differentiable functionals. By learning model structure directly from data, ADML avoids the bias introduced by model misspecification and remains free from the restrictions of parametric and semiparametric models. While they may exhibit irregular behavior for the target parameter in a nonparametric statistical model, we demonstrate that ADML estimators provides regular and locally uniformly valid inference for a projection-based oracle parameter. Importantly, this oracle parameter agrees with the original target parameter for distributions within an unknown but correctly specified oracle statistical submodel that is learned from the data. This finding implies that there is no penalty, in a local asymptotic sense, for conducting data-driven model selection compared to having prior knowledge of the oracle submodel and oracle parameter. To demonstrate the practical applicability of our theory, we provide a broad class of ADML estimators for estimating the average treatment effect in adaptive partially linear regression models., Comment: 32 pages + appendix

Strong light-matter coupling has shown great potential for modifying the electro-optical properties of semiconducting materials in recent years. In the strong coupling regime, excitons and cavity photons form new states named exciton-polaritons, with their properties a hybrid of each constituent. Herein, we report strong coupling observed in solution-processed donor:acceptor bulk-heterojunction organic solar cells (OSCs) evidenced by the observed Rabi splitting of ~300 meV and the effects of strong coupling on OSC operations. Combining the transient photovoltage decay measurement and nanosecond transient absorption spectroscopy, our results reveal that the effective charge carrier lifetimes are longer in cavity devices, attributed to the reduced bimolecular recombination. It is also found that access to CT state(s) of higher energy is enabled in cavity devices. This study demonstrates that strong coupling can effectively modify the device- and photo-physics in OSCs and opens a new pathway for engineering more efficient OSCs.

This article introduces the R package concrete, which implements a recently developed targeted maximum likelihood estimator (TMLE) for the cause-specific absolute risks of time-to-event outcomes measured in continuous time. Cross-validated Super Learner machine learning ensembles are used to estimate propensity scores and conditional cause-specific hazards, which are then targeted to produce robust and efficient plug-in estimates of the effects of static or dynamic interventions on a binary treatment given at baseline quantified as risk differences or risk ratios. Influence curve-based asymptotic inference is provided for TMLE estimates and simultaneous confidence bands can be computed for target estimands spanning multiple multiple times or events. In this paper we review the one-step continuous-time TMLE methodology as it is situated in an overarching causal inference workflow, describe its implementation, and demonstrate the use of the package on the PBC dataset., Comment: 18 pages, 4 figures, submitted to the R Journal