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Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
The Fokker-Planck equation models rare events across sciences, but its high-dimensional nature challenges classical computers. Quantum algorithms for such non-unitary dynamics often suffer from exponential {decay in} success probability. We…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
We present a quantum algorithm to obtain the response of the atomic nucleus to a small external electromagnetic perturbation. The Hamiltonian of the system is presented by a harmonic oscillator, and the linear combination of unitaries (LCU)…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows one to treat a molecular system with different levels of resolution depending on the location of the molecules. The construction of a Hamiltonian based on the this idea…
Modern adiabatic quantum computers (AQC) are already used to solve difficult combinatorial optimisation problems in various domains of science. Currently, only a few applications of AQC in computer vision have been demonstrated. We review…
Advancing temporal resolution in computation, signal modulation, and measurement is crucial for pushing the frontiers of modern science and technology. Optical resonators have recently demonstrated computational operations at frequencies…
The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
Models invoking the chemical master equation are used in many areas of science, and, hence, their simulation is of interest to many researchers. The complexity of the problems at hand often requires considerable computational power, so a…
We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single "partitioned leaping" algorithmic…
In this paper we present Ethane, a parallel search algorithm specifically designed for its execution on heterogeneous hardware environments. With Ethane we propose an algorithm inspired in the structure of the chemical compound of the same…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
A newly proposed chemical-reaction-inspired metaheurisic, Chemical Reaction Optimization (CRO), has been applied to many optimization problems in both discrete and continuous domains. To alleviate the effort in tuning parameters, this paper…
Artificial Chemistries (ACs) are symbolic chemical metaphors for the exploration of Artificial Life, with specific focus on the problem of biogenesis or the origin of life. This paper presents authors thoughts towards defining a unified…
Robustness to a wide variety of negative factors and the ability to self-repair is an inherent and natural characteristic of all life forms on earth. As opposed to nature, man-made systems are in most cases not inherently robust and a…
Quantum computers have attracted much attention in recent years. This is because the development of the actual quantum machine is accelerating. Research on how to use quantum computers is active in the fields such as quantum chemistry and…