arXiv subjects

Alberto Di Meglio

Publications and source records attributed to Alberto Di Meglio.

10 recordsLinked to original sources

arXiv2024

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

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arXiv2023

Quantum Computing for High-Energy Physics: State of the Art and Challenges. Summary of the QC4HEP Working Group

Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage, namely a significant (in some cases exponential) speed-up of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models which are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this roadmap paper, led by CERN, DESY and IBM, we provide the status of high-energy physics quantum computations and give examples for theoretical and experimental target benchmark applications, which can be addressed in the near future. Having the IBM 100 x 100 challenge in mind, where possible, we also provide resource estimates for the examples given using error mitigated quantum computing.

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arXiv2022

Snowmass White Paper: Quantum Computing Systems and Software for High-energy Physics Research

Quantum computing offers a new paradigm for advancing high-energy physics research by enabling novel methods for representing and reasoning about fundamental quantum mechanical phenomena. Realizing these ideals will require the development of novel computational tools for modeling and simulation, detection and classification, data analysis, and forecasting of high-energy physics (HEP) experiments. While the emerging hardware, software, and applications of quantum computing are exciting opportunities, significant gaps remain in integrating such techniques into the HEP community research programs. Here we identify both the challenges and opportunities for developing quantum computing systems and software to advance HEP discovery science. We describe opportunities for the focused development of algorithms, applications, software, hardware, and infrastructure to support both practical and theoretical applications of quantum computing to HEP problems within the next 10 years.

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arXiv2021

Application of Quantum Machine Learning using the Quantum Kernel Algorithm on High Energy Physics Analysis at the LHC

Quantum machine learning could possibly become a valuable alternative to classical machine learning for applications in High Energy Physics by offering computational speed-ups. In this study, we employ a support vector machine with a quantum kernel estimator (QSVM-Kernel method) to a recent LHC flagship physics analysis: $t\bar{t}H$ (Higgs boson production in association with a top quark pair). In our quantum simulation study using up to 20 qubits and up to 50000 events, the QSVM-Kernel method performs as well as its classical counterparts in three different platforms from Google Tensorflow Quantum, IBM Quantum and Amazon Braket. Additionally, using 15 qubits and 100 events, the application of the QSVM-Kernel method on the IBM superconducting quantum hardware approaches the performance of a noiseless quantum simulator. Our study confirms that the QSVM-Kernel method can use the large dimensionality of the quantum Hilbert space to replace the classical feature space in realistic physics datasets.

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arXiv2021

Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers.

cs.DC↗

arXiv2021

Application of Quantum Machine Learning using the Quantum Variational Classifier Method to High Energy Physics Analysis at the LHC on IBM Quantum Computer Simulator and Hardware with 10 qubits

One of the major objectives of the experimental programs at the LHC is the discovery of new physics. This requires the identification of rare signals in immense backgrounds. Using machine learning algorithms greatly enhances our ability to achieve this objective. With the progress of quantum technologies, quantum machine learning could become a powerful tool for data analysis in high energy physics. In this study, using IBM gate-model quantum computing systems, we employ the quantum variational classifier method in two recent LHC flagship physics analyses: $t\bar{t}H$ (Higgs boson production in association with a top quark pair) and $H\rightarrowμ^{+}μ^{-}$ (Higgs boson decays to two muons, probing the Higgs boson couplings to second-generation fermions). We have obtained early results with 10 qubits on the IBM quantum simulator and the IBM quantum hardware. With small training samples of 100 events on the quantum simulator, the quantum variational classifier method performs similarly to classical algorithms such as SVM (support vector machine) and BDT (boosted decision tree), which are often employed in LHC physics analyses. On the quantum hardware, the quantum variational classifier method has shown promising discrimination power, comparable to that on the quantum simulator. This study demonstrates that quantum machine learning has the ability to differentiate between signal and background in realistic physics datasets. We foresee the usage of quantum machine learning in future high-luminosity LHC physics analyses, including measurements of the Higgs boson self-couplings and searches for dark matter.

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arXiv2021

BioDynaMo: a general platform for scalable agent-based simulation

Motivation: Agent-based modeling is an indispensable tool for studying complex biological systems. However, existing simulators do not always take full advantage of modern hardware and often have a field-specific software design. Results: We present a novel simulation platform called BioDynaMo that alleviates both of these problems. BioDynaMo features a general-purpose and high-performance simulation engine. We demonstrate that BioDynaMo can be used to simulate use cases in: neuroscience, oncology, and epidemiology. For each use case we validate our findings with experimental data or an analytical solution. Our performance results show that BioDynaMo performs up to three orders of magnitude faster than the state-of-the-art baseline. This improvement makes it feasible to simulate each use case with one billion agents on a single server, showcasing the potential BioDynaMo has for computational biology research. Availability: BioDynaMo is an open-source project under the Apache 2.0 license and is available at www.biodynamo.org. Instructions to reproduce the results are available in supplementary information. Contact: lukas.breitwieser@inf.ethz.ch, a.s.hesam@tudelft.nl, omutlu@ethz.ch, r.bauer@surrey.ac.uk Supplementary information: Available at https://doi.org/10.5281/zenodo.4501515

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arXiv2018

The BioDynaMo Project: a platform for computer simulations of biological dynamics

This paper is a brief update on developments in the BioDynaMo project, a new platform for computer simulations for biological research. We will discuss the new capabilities of the simulator, important new concepts simulation methodology as well as its numerous applications to the computational biology and nanoscience communities.

cs.NE↗

arXiv2016

The BioDynaMo Project: Creating a Platform for Large-Scale Reproducible Biological Simulations

Computer simulations have become a very powerful tool for scientific research. In order to facilitate research in computational biology, the BioDynaMo project aims at a general platform for biological computer simulations, which should be executable on hybrid cloud computing systems. This paper describes challenges and lessons learnt during the early stages of the software development process, in the context of implementation issues and the international nature of the collaboration.

cs.DC↗

arXiv2016

The BioDynaMo Project

Computer simulations have become a very powerful tool for scientific research. Given the vast complexity that comes with many open scientific questions, a purely analytical or experimental approach is often not viable. For example, biological systems (such as the human brain) comprise an extremely complex organization and heterogeneous interactions across different spatial and temporal scales. In order to facilitate research on such problems, the BioDynaMo project (\url{https://biodynamo.web.cern.ch/}) aims at a general platform for computer simulations for biological research. Since the scientific investigations require extensive computer resources, this platform should be executable on hybrid cloud computing systems, allowing for the efficient use of state-of-the-art computing technology. This paper describes challenges during the early stages of the software development process. In particular, we describe issues regarding the implementation and the highly interdisciplinary as well as international nature of the collaboration. Moreover, we explain the methodologies, the approach, and the lessons learnt by the team during these first stages.

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