Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects

S Choung, W Park, J Moon, JW Han - Chemical Engineering Journal, 2024 - Elsevier
The urgency of tackling climate change is driving a global shift towards renewable sources
of energy, with a growing contribution from alternative energy sources such as solar, wind …

Machine learning supported annealing for prediction of grand canonical crystal structures

Y Couzinie, Y Seki, Y Nishiya, H Nishi, T Kosugi… - arXiv preprint arXiv …, 2024 - arxiv.org
This study investigates the application of Factorization Machines with Quantum Annealing
(FMQA) to address the crystal structure problem (CSP) in materials science. FMQA is a black …

First-quantized adiabatic time evolution for the ground state of a many-electron system and the optimal nuclear configuration

Y Nishiya, H Nishi, Y Couzinié, T Kosugi, Y Matsushita - Physical Review A, 2024 - APS
We propose an adiabatic time evolution (ATE) method for obtaining the ground state of a
quantum many-electron system on a quantum circuit based on first quantization. As a …

Differentiated adsorption of acetaminophen and diclofenac via alkyl chain-modified quaternized SBA-15: Insights from molecular simulation

JK Kang, H Lee, SB Kim, JE Oh, H Bae - Chemosphere, 2024 - Elsevier
The increasing presence of pharmaceuticals and personal care products (PPCPs) in aquatic
systems pose significant environmental concerns. This study addresses this issue by …

Hybrid Optimization Method Using Simulated-Annealing-Based Ising Machine and Quantum Annealer

S Kikuchi, N Togawa, S Tanaka - journal of the physical society of …, 2023 - journals.jps.jp
Ising machines have been developed as fast and highly accurate solvers for combinatorial
optimization problems. They are classified based on their internal algorithms, with examples …

Efficient Exploration of Phenol Derivatives Using QUBO Solvers with Group Contribution-Based Approaches

CH Cho, JW Su, LP Yu, CR Chang… - Industrial & …, 2024 - ACS Publications
Molecule screening from a vast number of possible compounds is a challenging task. The
emergence of quadratic unconstrained binary optimization (QUBO) solvers provides …

Predicting Ising Model Performance on Quantum Annealers

S Certo, G Korpas, A Vlasic, P Intallura - arXiv preprint arXiv:2311.07388, 2023 - arxiv.org
By analyzing the characteristics of hardware-native Ising Models and their performance on
current and next generation quantum annealers, we provide a framework for determining the …

Characteristics maximization through halogenation in hexa-peri-hexabenzocoronene utilizing quantum inspired technology

K Hashiguchi, A Maruo, T Soeda… - Bulletin of the …, 2024 - academic.oup.com
This article demonstrates a high-speed search for polycyclic aromatic hydrocarbons with
desirable properties, combining Fujitsu's Quantum-inspired Computing Digital Annealer …

An Ising Machine Formulation for Design Updates in Topology Optimization of Flow Channels

Y Suzuki, S Aoki, F Key, K Endo, Y Matsuda… - arXiv preprint arXiv …, 2024 - arxiv.org
Topology optimization is an essential tool in computational engineering, for example, to
improve the design and efficiency of flow channels. At the same time, Ising machines …

Initialization Method for Factorization Machine Based on Low-Rank Approximation for Constructing a Corrected Approximate Ising Model

Y Seki, H Nakada, S Tanaka - arXiv preprint arXiv:2410.12747, 2024 - arxiv.org
This paper presents an initialization method that can approximate a given approximate Ising
model with a high degree of accuracy using the Factorization Machine (FM), a machine …