相关论文: Universal QM/MM Approaches for General Nanoscale A…

Automated Machine Learning (AutoML) is an area of research that focuses on developing methods to generate machine learning models automatically. The idea of being able to build machine learning models with very little human intervention…

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different…

Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…

Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…

Physical processes in the quantum regime possess non-classical properties of quantum mechanics. However, methods for quantitatively identifying such processes are still lacking. Accordingly, in this study, we develop a framework for…

Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been…

Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…

The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited…

Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…

QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We…

Quantum computing (QC) and machine learning (ML), taken individually or combined into quantum-assisted ML (QML), are ascending computing paradigms whose calculations come with huge potential for speedup, increase in precision, and resource…

Machine learning potentials offer a revolutionary, unifying framework for molecular simulations across scales, from quantum chemistry to coarse-grained models. Here, I explore their potential to dramatically improve accuracy and scalability…

We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…

Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…

Quantum Nanomechanics is the emerging field which pertains to the mechanical behavior of nanoscale systems in the quantum domain. Unlike the conventional studies of vibration of molecules and phonons in solids, quantum nanomechanics is…

Quantum Machine Learning (QML) offers a new paradigm for addressing complex financial problems intractable for classical methods. This work specifically tackles the challenge of few-shot credit risk assessment, a critical issue in inclusive…