The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors require models that rely on insights from electronic and atomic scales. In such cases, classical simplified approximations at those scales are insufficient, and quantum-based modeling is required. In this paper, we study how quantum effects can modify the mechanical properties of systems relevant to materials engineering. We base our study on a high-fidelity modeling framework that combines two computationally efficient models rooted in quantum first principles: Density Functional Tight Binding (DFTB) and many-body dispersion (MBD). The MBD model is applied to accurately describe non-covalent van der Waals interactions. Through various benchmark applications, we demonstrate the capabilities of this framework and the limitations of simplified modeling. We provide an open-source repository containing all codes, datasets, and examples presented in this work. This repository serves as a practical toolkit that we hope will support the development of future research in effective large-scale and multiscale modeling with quantum-mechanical fidelity.
Untargeted metabolomic profiling through liquid chromatography-mass spectrometry (LC-MS) measures a vast array of metabolites within biospecimens, advancing drug development, disease diagnosis, and risk prediction. However, the low throughput of LC-MS poses a major challenge for biomarker discovery, annotation, and experimental comparison, necessitating the merging of multiple datasets. Current data pooling methods encounter practical limitations due to their vulnerability to data variations and hyperparameter dependence. Here we introduce GromovMatcher, a flexible and user-friendly algorithm that automatically combines LC-MS datasets using optimal transport. By capitalizing on feature intensity correlation structures, GromovMatcher delivers superior alignment accuracy and robustness compared to existing approaches. This algorithm scales to thousands of features requiring minimal hyperparameter tuning. Manually curated datasets for validating alignment algorithms are limited in the field of untargeted metabolomics, and hence we develop a dataset split procedure to generate pairs of validation datasets to test the alignments produced by GromovMatcher and other methods. Applying our method to experimental patient studies of liver and pancreatic cancer, we discover shared metabolic features related to patient alcohol intake, demonstrating how GromovMatcher facilitates the search for biomarkers associated with lifestyle risk factors linked to several cancer types.
Lattice structures have been widely used in applications due to their superior mechanical properties. To fabricate such structures, a geometric processing step called triangulation is often employed to transform them into the STL format before sending them to 3D printers. Because lattice structures tend to have high geometric complexity, this step usually generates a large amount of triangles, a memory and compute-intensive task. This problem manifests itself clearly through large-scale lattice structures that have millions or billions of struts. To address this problem, this paper proposes to transform a lattice structure into an intermediate model called meta-mesh before undergoing real triangulation. Compared to triangular meshes, meta-meshes are very lightweight and much less compute-demanding. The meta-mesh can also work as a base mesh reusable for conveniently and efficiently triangulating lattice structures with arbitrary resolutions. A CPU+GPU asynchronous meta-meshing pipeline has been developed to efficiently generate meta-meshes from lattice structures. It shifts from the thread-centric GPU algorithm design paradigm commonly used in CAD to the recent warp-centric design paradigm to achieve high performance. This is achieved by a new data compression method, a GPU cache-aware data structure, and a workload-balanced scheduling method that can significantly reduce memory divergence and branch divergence. Experimenting with various billion-scale lattice structures, the proposed method is seen to be two orders of magnitude faster than previously achievable.
In the realm of Federated Learning (FL) applied to remote sensing image classification, this study introduces and assesses several innovative communication strategies. Our exploration includes feature-centric communication, pseudo-weight amalgamation, and a combined method utilizing both weights and features. Experiments conducted on two public scene classification datasets unveil the effectiveness of these strategies, showcasing accelerated convergence, heightened privacy, and reduced network information exchange. This research provides valuable insights into the implications of feature-centric communication in FL, offering potential applications tailored for remote sensing scenarios.
In this manuscript, we propose efficient stochastic semi-explicit symplectic schemes tailored for nonseparable stochastic Hamiltonian systems (SHSs). These semi-explicit symplectic schemes are constructed by introducing augmented Hamiltonians and using symmetric projection. In the case of the artificial restraint in augmented Hamiltonians being zero, the proposed schemes also preserve quadratic invariants, making them suitable for developing semi-explicit charge-preserved multi-symplectic schemes for stochastic cubic Schr\"odinger equations with multiplicative noise. Through numerical experiments that validate theoretical results, we demonstrate that the proposed stochastic semi-explicit symplectic scheme, which features a straightforward Newton iteration solver, outperforms the traditional stochastic midpoint scheme in terms of effectiveness and accuracy.
Digital credentials represent a cornerstone of digital identity on the Internet. To achieve privacy, certain functionalities in credentials should be implemented. One is selective disclosure, which allows users to disclose only the claims or attributes they want. This paper presents a novel approach to selective disclosure that combines Merkle hash trees and Boneh-Lynn-Shacham (BLS) signatures. Combining these approaches, we achieve selective disclosure of claims in a single credential and creation of a verifiable presentation containing selectively disclosed claims from multiple credentials signed by different parties. Besides selective disclosure, we enable issuing credentials signed by multiple issuers using this approach.
We propose a new simple and explicit numerical scheme for time-homogeneous stochastic differential equations. The scheme is based on sampling increments at each time step from a skew-symmetric probability distribution, with the level of skewness determined by the drift and volatility of the underlying process. We show that as the step-size decreases the scheme converges weakly to the diffusion of interest. We then consider the problem of simulating from the limiting distribution of an ergodic diffusion process using the numerical scheme with a fixed step-size. We establish conditions under which the numerical scheme converges to equilibrium at a geometric rate, and quantify the bias between the equilibrium distributions of the scheme and of the true diffusion process. Notably, our results do not require a global Lipschitz assumption on the drift, in contrast to those required for the Euler--Maruyama scheme for long-time simulation at fixed step-sizes. Our weak convergence result relies on an extension of the theory of Milstein \& Tretyakov to stochastic differential equations with non-Lipschitz drift, which could also be of independent interest. We support our theoretical results with numerical simulations.
This paper is concerned with sample size determination methodology for prediction models. We propose combining the individual calculations via a learning-type curve. We suggest two distinct ways of doing so, a deterministic skeleton of a learning curve and a Gaussian process centred upon its deterministic counterpart. We employ several learning algorithms for modelling the primary endpoint and distinct measures for trial efficacy. We find that the performance may vary with the sample size, but borrowing information across sample size universally improves the performance of such calculations. The Gaussian process-based learning curve appears more robust and statistically efficient, while computational efficiency is comparable. We suggest that anchoring against historical evidence when extrapolating sample sizes should be adopted when such data are available. The methods are illustrated on binary and survival endpoints.
Characteristic formulae give a complete logical description of the behaviour of processes modulo some chosen notion of behavioural semantics. They allow one to reduce equivalence or preorder checking to model checking, and are exactly the formulae in the modal logics characterizing classic behavioural equivalences and preorders for which model checking can be reduced to equivalence or preorder checking. This paper studies the complexity of determining whether a formula is characteristic for some finite, loop-free process in each of the logics providing modal characterizations of the simulation-based semantics in van Glabbeek's branching-time spectrum. Since characteristic formulae in each of those logics are exactly the consistent and prime ones, it presents complexity results for the satisfiability and primality problems, and investigates the boundary between modal logics for which those problems can be solved in polynomial time and those for which they become computationally hard. Amongst other contributions, this article also studies the complexity of constructing characteristic formulae in the modal logics characterizing simulation-based semantics, both when such formulae are presented in explicit form and via systems of equations.
We present a novel formal system for proving quantitative-leakage properties of programs. Based on a theory of Quantitative Information Flow (QIF) that models information leakage as a noisy communication channel, it uses "gain-functions" for the description and measurement of expected leaks. We use a small imperative programming language, augmented with leakage features, and with it express adversaries' activities in the style of, but more generally than, the Hoare triples or expectation transformers that traditionally express deterministic or probabilistic correctness but without information flow. The programs are annotated with "gain-expressions" that capture simple adversarial settings such as "Guess the secret in one try." but also much more general ones; and our formal syntax and logic -based framework enables us to transform such gain-expressions that apply after a program has finished to ones that equivalently apply before the program has begun. In that way we enable a formal proof-based reasoning system for QIF at the source level. We apply it to the %programming language we have chosen, and demonstrate its effectiveness in a number of small but sometimes intricate situations.
In recent years, object detection has experienced impressive progress. Despite these improvements, there is still a significant gap in the performance between the detection of small and large objects. We analyze the current state-of-the-art model, Mask-RCNN, on a challenging dataset, MS COCO. We show that the overlap between small ground-truth objects and the predicted anchors is much lower than the expected IoU threshold. We conjecture this is due to two factors; (1) only a few images are containing small objects, and (2) small objects do not appear enough even within each image containing them. We thus propose to oversample those images with small objects and augment each of those images by copy-pasting small objects many times. It allows us to trade off the quality of the detector on large objects with that on small objects. We evaluate different pasting augmentation strategies, and ultimately, we achieve 9.7\% relative improvement on the instance segmentation and 7.1\% on the object detection of small objects, compared to the current state of the art method on MS COCO.