The first-principles-based effective Hamiltonian is widely used to predict and simulate the properties of ferroelectrics and relaxor ferroelectrics. However, the parametrization method of the effective Hamiltonian is complicated and hardly can resolve the systems with complex interactions and/or complex components. Here, we developed an on-the-fly active machine learning approach to parametrize the effective Hamiltonian based on Bayesian linear regression. The parametrization is completed in molecular dynamics simulations, with the energy, forces and stress predicted at each step along with their uncertainties. First-principles calculations are executed when the uncertainties are large to retrain the parameters. This approach provides a universal and automatic way to compute the effective Hamiltonian parameters for any considered systems including complex systems which previous methods can not handle. The form of the effective Hamiltonian is also revised to include some complex terms. BaTiO3, CsPbI3 and SrTiO3/PbTiO3 surface are taken as examples to show the accurateness of this approach comparing with conventional first-principles parametrization method.
We obtain several inequalities on the generalized means of dependent p-values. In particular, the weighted harmonic mean of p-values is strictly sub-uniform under several dependence assumptions of p-values, including independence, weak negative association, the class of extremal mixture copulas, and some Clayton copulas. Sub-uniformity of the harmonic mean of p-values has an important implication in multiple hypothesis testing: It is statistically invalid to merge p-values using the harmonic mean unless a proper threshold or multiplier adjustment is used, and this invalidity applies across all significance levels. The required multiplier adjustment on the harmonic mean explodes as the number of p-values increases, and hence there does not exist a constant multiplier that works for any number of p-values, even under independence.
Superconvergence of differential structure on discretized surfaces is studied in this paper. The newly introduced geometric supercloseness provides us with a fundamental tool to prove the superconvergence of gradient recovery on deviated surfaces. An algorithmic framework for gradient recovery without exact geometric information is introduced. Several numerical examples are documented to validate the theoretical results.
The numerical solution of problems in nonlinear magnetostatics is typically based on a variational formulation in terms of magnetic potentials, the discretization by finite elements, and iterative solvers like the Newton method. The vector potential approach aims at minimizing a certain energy functional and, in three dimensions, requires the use of edge elements and appropriate gauging conditions. The scalar potential approach, on the other hand, seeks to maximize the negative coenergy and can be realized by standard Lagrange finite elements, thus reducing the number of degrees of freedom and simplifying the implementation. The number of Newton iterations required to solve the governing nonlinear system, however, has been observed to be usually higher than for the vector potential formulation. In this paper, we propose a method that combines the advantages of both approaches, i.e., it requires as few Newton iterations as the vector potential formulation while involving the magnetic scalar potential as the primary unknown. We discuss the variational background of the method, its well-posedness, and its efficient implementation. Numerical examples are presented for illustration of the accuracy and the gain in efficiency compared to other approaches.
Simulating soil reflectance spectra is invaluable for soil-plant radiative modeling and training machine learning models, yet it is difficult as the intricate relationships between soil structure and its constituents. To address this, a fully data-driven soil optics generative model (SOGM) for simulation of soil reflectance spectra based on soil property inputs was developed. The model is trained on an extensive dataset comprising nearly 180,000 soil spectra-property pairs from 17 datasets. It generates soil reflectance spectra from text-based inputs describing soil properties and their values rather than only numerical values and labels in binary vector format. The generative model can simulate output spectra based on an incomplete set of input properties. SOGM is based on the denoising diffusion probabilistic model (DDPM). Two additional sub-models were also built to complement the SOGM: a spectral padding model that can fill in the gaps for spectra shorter than the full visible-near-infrared range (VIS-NIR; 400 to 2499 nm), and a wet soil spectra model that can estimate the effects of water content on soil reflectance spectra given the dry spectrum predicted by the SOGM. The SOGM was up-scaled by coupling with the Helios 3D plant modeling software, which allowed for generation of synthetic aerial images of simulated soil and plant scenes. It can also be easily integrated with soil-plant radiation model used for remote sensin research like PROSAIL. The testing results of the SOGM on new datasets that not included in model training proved that the model can generate reasonable soil reflectance spectra based on available property inputs. The presented models are openly accessible on: //github.com/GEMINI-Breeding/SOGM_soil_spectra_simulation.
Efficiently enumerating all the extreme points of a polytope identified by a system of linear inequalities is a well-known challenge issue. We consider a special case and present an algorithm that enumerates all the extreme points of a bisubmodular polyhedron in $\mathcal{O}(n^4|V|)$ time and $\mathcal{O}(n^2)$ space complexity, where $n$ is the dimension of underlying space and $V$ is the set of outputs. We use the reverse search and signed poset linked to extreme points to avoid the redundant search. Our algorithm is a generalization of enumerating all the extreme points of a base polyhedron which comprises some combinatorial enumeration problems.
We develop an inferential toolkit for analyzing object-valued responses, which correspond to data situated in general metric spaces, paired with Euclidean predictors within the conformal framework. To this end we introduce conditional profile average transport costs, where we compare distance profiles that correspond to one-dimensional distributions of probability mass falling into balls of increasing radius through the optimal transport cost when moving from one distance profile to another. The average transport cost to transport a given distance profile to all others is crucial for statistical inference in metric spaces and underpins the proposed conditional profile scores. A key feature of the proposed approach is to utilize the distribution of conditional profile average transport costs as conformity score for general metric space-valued responses, which facilitates the construction of prediction sets by the split conformal algorithm. We derive the uniform convergence rate of the proposed conformity score estimators and establish asymptotic conditional validity for the prediction sets. The finite sample performance for synthetic data in various metric spaces demonstrates that the proposed conditional profile score outperforms existing methods in terms of both coverage level and size of the resulting prediction sets, even in the special case of scalar and thus Euclidean responses. We also demonstrate the practical utility of conditional profile scores for network data from New York taxi trips and for compositional data reflecting energy sourcing of U.S. states.
In evidence synthesis, effect modifiers are typically described as variables that induce treatment effect heterogeneity at the individual level, through treatment-covariate interactions in an outcome model parametrized at such level. As such, effect modification is defined with respect to a conditional measure, but marginal effect estimates are required for population-level decisions in health technology assessment. For non-collapsible measures, purely prognostic variables that are not determinants of treatment response at the individual level may modify marginal effects, even where there is individual-level treatment effect homogeneity. With heterogeneity, marginal effects for measures that are not directly collapsible cannot be expressed in terms of marginal covariate moments, and generally depend on the joint distribution of conditional effect measure modifiers and purely prognostic variables. There are implications for recommended practices in evidence synthesis. Unadjusted anchored indirect comparisons can be biased in the absence of individual-level treatment effect heterogeneity, or when marginal covariate moments are balanced across studies. Covariate adjustment may be necessary to account for cross-study imbalances in joint covariate distributions involving purely prognostic variables. In the absence of individual patient data for the target, covariate adjustment approaches are inherently limited in their ability to remove bias for measures that are not directly collapsible. Directly collapsible measures would facilitate the transportability of marginal effects between studies by: (1) reducing dependence on model-based covariate adjustment where there is individual-level treatment effect homogeneity or marginal covariate moments are balanced; and (2) facilitating the selection of baseline covariates for adjustment where there is individual-level treatment effect heterogeneity.
Realizing computationally complex quantum circuits in the presence of noise and imperfections is a challenging task. While fault-tolerant quantum computing provides a route to reducing noise, it requires a large overhead for generic algorithms. Here, we develop and analyze a hardware-efficient, fault-tolerant approach to realizing complex sampling circuits. We co-design the circuits with the appropriate quantum error correcting codes for efficient implementation in a reconfigurable neutral atom array architecture, constituting what we call a fault-tolerant compilation of the sampling algorithm. Specifically, we consider a family of $[[2^D , D, 2]]$ quantum error detecting codes whose transversal and permutation gate set can realize arbitrary degree-$D$ instantaneous quantum polynomial (IQP) circuits. Using native operations of the code and the atom array hardware, we compile a fault-tolerant and fast-scrambling family of such IQP circuits in a hypercube geometry, realized recently in the experiments by Bluvstein et al. [Nature 626, 7997 (2024)]. We develop a theory of second-moment properties of degree-$D$ IQP circuits for analyzing hardness and verification of random sampling by mapping to a statistical mechanics model. We provide evidence that sampling from hypercube IQP circuits is classically hard to simulate and analyze the linear cross-entropy benchmark (XEB) in comparison to the average fidelity. To realize a fully scalable approach, we first show that Bell sampling from degree-$4$ IQP circuits is classically intractable and can be efficiently validated. We further devise new families of $[[O(d^D),D,d]]$ color codes of increasing distance $d$, permitting exponential error suppression for transversal IQP sampling. Our results highlight fault-tolerant compiling as a powerful tool in co-designing algorithms with specific error-correcting codes and realistic hardware.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.