arXiv subjects

Hassan Naseri

Publications and source records attributed to Hassan Naseri.

5 recordsLinked to original sources

arXiv2023

Pushing the Limits of Quantum Computing for Simulating PFAS Chemistry

Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core problem of computational chemistry. However, the combinatorial complexity of this problem makes it intractable to find exact solutions, except for very small systems. The idea of quantum computing originated from this computational challenge in simulating quantum-mechanics. We propose an end-to-end quantum chemistry pipeline based on the variational quantum eigensolver (VQE) algorithm and integrated with both HPC-based simulators and a trapped-ion quantum computer. Our platform orchestrates hundreds of simulation jobs on compute resources to efficiently complete a set of ab initio chemistry experiments with a wide range of parameterization. Per- and poly-fluoroalkyl substances (PFAS) are a large family of human-made chemicals that pose a major environmental and health issue globally. Our simulations includes breaking a Carbon-Fluorine bond in trifluoroacetic acid (TFA), a common PFAS chemical. This is a common pathway towards destruction and removal of PFAS. Molecules are modeled on both a quantum simulator and a trapped-ion quantum computer, specifically IonQ Aria. Using basic error mitigation techniques, the 11-qubit TFA model (56 entangling gates) on IonQ Aria yields near-quantitative results with milli-Hartree accuracy. Our novel results show the current state and future projections for quantum computing in solving the electronic structure problem, push the boundaries for the VQE algorithm and quantum computers, and facilitates development of quantum chemistry workflows.

quant-ph↗

arXiv2023

Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs

Accurate solutions to the electronic Schrödinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However, the availability of such accurate solutions are limited to small molecular systems due to both the extremely high computational complexity and the challenge of operating and executing these workloads on high-performance compute clusters. This work presents a massively scalable cloud-based quantum chemistry platform by implementing a highly parallelizable quantum chemistry method that provides a polynomial-scaling approximation to full configuration interaction (FCI). Our platform orchestrates more than one million virtual CPUs on the cloud to analyze the bond-breaking behaviour of carbon-fluoride bonds of per- and polyfluoroalkyl substances (PFAS) with near-exact accuracy within the chosen basis set. This is the first quantum chemistry calculation utilizing more than one million virtual CPUs on the cloud and is the most accurate electronic structure computation of PFAS bond breaking to date.

physics.chem-ph↗

arXiv2023

A hybrid quantum-classical approach for inference on restricted Boltzmann machines

Boltzmann machine is a powerful machine learning model with many real-world applications, for example by constructing deep belief networks. Statistical inference on a Boltzmann machine can be carried out by sampling from its posterior distribution. However, uniform sampling from such a model is not trivial due to an extremely multi-modal distribution. Quantum computers have the promise of solving some non-trivial problems in an efficient manner. We explored the application of a D-Wave quantum annealer to generate samples from a restricted Boltzmann machine. The samples are further improved by Markov chains in a hybrid quantum-classical setup. We demonstrated that quantum annealer samples can improve the performance of Gibbs sampling compared to random initialization. The hybrid setup is considerably more efficient than a pure classical sampling. We also investigated the impact of annealing parameters (temperature) to improve the quality of samples. By increasing the amount of classical processing (Gibbs updates) the benefit of quantum annealing vanishes, which may be justified by the limited performance of today's quantum computers compared to classical.

quant-ph↗

arXiv2021

Rethinking Drone-Based Search and Rescue with Aerial Person Detection

The visual inspection of aerial drone footage is an integral part of land search and rescue (SAR) operations today. Since this inspection is a slow, tedious and error-prone job for humans, we propose a novel deep learning algorithm to automate this aerial person detection (APD) task. We experiment with model architecture selection, online data augmentation, transfer learning, image tiling and several other techniques to improve the test performance of our method. We present the novel Aerial Inspection RetinaNet (AIR) algorithm as the combination of these contributions. The AIR detector demonstrates state-of-the-art performance on a commonly used SAR test data set in terms of both precision (~21 percentage point increase) and speed. In addition, we provide a new formal definition for the APD problem in SAR missions. That is, we propose a novel evaluation scheme that ranks detectors in terms of real-world SAR localization requirements. Finally, we propose a novel postprocessing method for robust, approximate object localization: the merging of overlapping bounding boxes (MOB) algorithm. This final processing stage used in the AIR detector significantly improves its performance and usability in the face of real-world aerial SAR missions.

cs.CV↗

arXiv2017

A Bayesian algorithm for distributed network localization using distance and direction data

A reliable, accurate, and affordable positioning service is highly required in wireless networks. In this paper, the novel Message Passing Hybrid Localization (MPHL) algorithm is proposed to solve the problem of cooperative distributed localization using distance and direction estimates. This hybrid approach combines two sensing modalities to reduce the uncertainty in localizing the network nodes. A statistical model is formulated for the problem, and approximate minimum mean square error (MMSE) estimates of the node locations are computed. The proposed MPHL is a distributed algorithm based on belief propagation (BP) and Markov chain Monte Carlo (MCMC) sampling. It improves the identifiability of the localization problem and reduces its sensitivity to the anchor node geometry, compared to distance-only or direction-only localization techniques. For example, the unknown location of a node can be found if it has only a single neighbor; and a whole network can be localized using only a single anchor node. Numerical results are presented showing that the average localization error is significantly reduced in almost every simulation scenario, about 50% in most cases, compared to the competing algorithms.

cs.IT↗