Related papers: Simulating near-infrared spectroscopy on a quantum…
Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large…
This article explores the application of various artificial intelligence techniques to the analysis of near-infrared (NIR) spectra of paracetamol, within the spectral range of 900 nm to 1800 nm. The main objective is to evaluate the…
Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The near infrared (NIR) region of the electromagnetic spectrum contains valuable information about vibrational overtone and combination modes. Additionally, fluorophores that emit in the NIR are desired because this spectral range falls…
With the latest advances in quantum computing technology, we are gradually moving from the noisy intermediate-scale quantum (NISQ) era characterized by hardware limited in the number of qubits and plagued with quantum noise, to the age of…
Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…
The variational quantum eigensolver is a promising way to solve the Schr\"odinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wavefunction ansatz. Compared to physically…
Mid-infrared (mid-IR) spectroscopy is a crucial workhorse for a plethora of analytical applications and is suitable for diverse materials, including gases, polymers or biological tissue. However, this technologically significant wavelength…
Quantum noise in real-world devices poses a significant challenge in achieving practical quantum advantage, since accurately compiled and executed circuits are typically deep and highly susceptible to decoherence. To facilitate the…
Numerous molecules exhibit unique absorption bands in the fingerprint infrared (IR) region, allowing chemical identification and detection. This makes IR spectroscopy an essential tool in biomedical diagnostics, sensing, and material…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Near Infrared (NIR) spectroscopy is widely used in industrial quality control and automation to test the purity and grade of items. In this research, we propose a novel sensorized end effector and acquisition strategy to capture spectral…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Near-infrared (NIR) hyperspectral imaging is widely used to reveal morphological and chemical information. However, conventional spectral imagers usually rely on costly focal plane arrays and suffer from data redundancy and inefficiencies…
Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…
Noise in quantum hardware is the primary obstacle to realizing the transformative potential of quantum computing. Quantum error mitigation (QEM) offers a promising pathway to enhance computational accuracy on near-term devices, yet existing…
Quantum computing is a game-changing technology for global academia, research centers and industries including computational science, mathematics, finance, pharmaceutical, materials science, chemistry and cryptography. Although it has seen…
Neutral atom quantum processors have emerged as a promising platform for scalable quantum information processing, offering high-fidelity operations and exceptional qubit scalability. A key challenge in realizing practical applications is…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…