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Monte Carlo (MC) reinforcement learning suffers from high sample complexity, especially in environments with sparse rewards, large state spaces, and strongly correlated trajectories that reduce the statistical efficiency of return estimation. These well-known limitations often lead to slow convergence and unstable learning dynamics, particularly in settings where only a small fraction of collected trajectories is actually informative for policy improvement. A key challenge is therefore to identify a compact yet diverse subset of episodes that contributes most to the accuracy of value estimates while preserving sufficient exploration of the environment. To address this challenge, we reformulate episode selection as a Quadratic Unconstrained Binary Optimization (QUBO) problem and solve it using quantum-inspired sampling techniques. Our method, MC+ QUBO, inserts a combinatorial filtering step into the standard MC policy-evaluation pipeline: given a batch of trajectories, it selects a subset that maximizes cumulative reward and encourages broad state-space coverage. This selection procedure is expressed as a QUBO model, where linear terms favor high-return episodes, quadratic terms penalize redundancy between trajectories, and additional coupling terms can be used to enforce coverage-related constraints or promote structural diversity. Within this framework, we investigate two black-box QUBO solvers: Simulated Quantum Annealing (SQA), which emulates tunneling-based exploration of the search landscape, and Simulated Bifurcation (SB), a dynamical-systems-based iterative optimization method. Both solvers demonstrate the ability to efficiently navigate the combinatorial structure of the trajectory-selection problem and to handle batch sizes that are otherwise computationally expensive for exhaustive or deterministic search. Experiments in a finite-horizon GridWorld environment show that MC+QUBO consistently outperforms vanilla MC in convergence speed, stability of return estimates, and final policy quality. These results highlight the promise of quantum-inspired optimization as a practical decision-making subroutine within reinforcement-learning algorithms, offering a scalable way to improve sample efficiency without modifying the underlying learning paradigm.

Numerical methods of obtaining collective and one-particle states were used for the quantum description of two-nuclear systems behavior at the initial stage of near-barrier heavy nuclei fusion. The collective exited states in such systems represent concordant oscillations of surfaces of spherical nuclei. The one-particle states of the external neutrons are similar to the states of valence electrons of diatomic molecules.

Ligand protected metal nanoclusters (NCs) have gained much attention due to their unique physicochemical properties and potential applications in material science. Noble metal NCs protected with thiolate ligands have been of interest because of their long-term stability. The detailed structures of most of the ligandstabilized metal NCs remain unknown due to the absence of crystal structure data for them. Theoretical calculations using quantum chemistry techniques appear as one of the most promising tools for determining the structure and electronic properties of NCs. That is why finding a cost-effective strategy for calculations is such an important and challenging task. In this work, we compare the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We show that second order Moller–Plesset perturbation theory reproduces nicely the geometries obtained at a higher level of theory, in particular, with RI-CC2 method. We compare the absorption spectra of silver-thiolate complexes simulated with different methods: EOM-CCSD, RI-CC2, ADC(2) and TDDFT. We show that the absorption spectra calculated with the ADC(2) method are consistent with the spectra obtained with the EOM-CCSD and RI-CC2 methods. CAM-B3LYP functional fails to reproduce the absorption spectra of the silver-thiolate complexes. However, M062X global hybrid meta-GGA functional seems to be a nice compromise regarding its low computational costs. In our previous study, we have already demonstrated that M062X functional shows good accuracy as compared to ADC(2) ab initio method predicting the excitation spectra of silver nanocluster complexes with nucleobases.

Numerical calculations of structures and vibrational spectra of small water clusters are performed by solution of the molecular Schrodinger equation in the density functional theory framework using B3LYP and X3LYP hybrid functionals. Spectral features and evolution of hydrogen bond properties in clusters with their size increasing are discussed. The vibrotational Hamiltonian parameters and Fermi and Darling-Dennison anharmonic resonances in small water oligomers are determined. Obtained results may be used in quantum mechanics/molecular dynamics simulations of water and processes in active site of enzyme.

Charge transfer in DNA is simulated by a discrete Holstein model «quantum particle + classical site chain + interaction». Thermostat temperature is taken into account as stochastic force, which acts on classical sites (Langevin equation). Thus dynamics of charge migration along the chain is described by ODE system with stochastic right-hand side. To integrate the system numerically, algorithms of order 1 or 2 are usually applied. We developed «mixed» algorithm having 4th order of accuracy for fast «quantum» variables (note that in quantum subsystem the condition «sum of probabilities of charge being on site is time-constant» must be held), and 2nd order for slow classical variables, which are affecting by stochastic force. The algorithm allows us to calculate trajectories on longer time intervals as compared to standard algorithms. Model calculations of polaron disruption in homogeneous chain caused by temperature fluctuations are given as an example.

The development of structured molecular systems based on a nucleic acid framework takes into account the ability of single-stranded DNA to form a stable double-stranded structure due to stacking interactions and hydrogen bonds of complementary pairs of nucleotides. To increase the stability of the DNA double helix and to expand the temperature range in the hybridization protocols, it was proposed to use more stable metal-mediated complexes of nucleotide pairs as an alternative to Watson-Crick hydrogen bonds. One of the most frequently considered options is the use of silver ions to stabilize a pair of cytosines from opposite DNA strands. Silver ions specifically bind to N3 cytosines along the helix axis to form, as is believed, a strong N3–Ag⁺–N3 bond, relative to which, two rotational isomers, the cis- and trans-configurations of C–Ag⁺–C can be formed. In present work, a theoretical study and a comparative analysis of the free energy profile of the dissociation of two С–Ag⁺–C isomers were carried out using the combined method of molecular mechanics and quantum chemistry (QM/MM). As a result, it was shown that the cis-configuration is more favorable in energy than the trans- for a single pair of cytosines, and the geometry of the global minimum at free energy profile for both isomers differs from the equilibrium geometries obtained previously by quantum chemistry methods. Apparently, the silver ion stabilization model of the DNA duplex should take into account not only the direct binding of silver ions to cytosines, but also the presence of related factors, such as stacking interaction in extended DNA, interplanar hydrogen bonds, and metallophilic interaction of neighboring silver ions.

The most part of biological tasks coincide with temperature areas, where quantum and classical effects are equivalent, or the classical one is dominating. The extent of influence of quantum or classical effect was considered in the work in application to one of the most significant problems of biological activity: particle transition through non-stationary barriers. It is interesting that the results obtained using different approaches, quantum and classical, are the same. It seems that the particle dynamics is characterized by non-coherent relaxation with rate of diffusion.

A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach. A kinetic model which takes into account two conformational states of RC is proposed. The model quantitatively describes experimental temperature dependencies of recombination reaction rate P⁺Q_A^- → PQ_A. Quantum-chemical modeling of primary quinone (Q_A) binding site permits one to propose a minor shift of Q_A as a conformational change of interest. The shift is accompanied by break of a hydrogen bond between 4–C=O group of Q_A and histidine M²¹⁹, and formation of a new hydrogen bond between Q_A and hydroxyl group of threonine M²²². Characteristics of this conformational change were obtained from quantum-chemical calculations and match parameters of kinetic model in qualitative fashion.

The effect of copper ions on the primary processes of photosynthesis in freshwater microalgae Scenedesmus quadricauda was studied using a set of biophysical and mathematical methods. Chlorophyll a fluorescence transients were recorded both in cell suspensions and at the level of single cells after incubation at copper concentrations of 0.1–10 $\mu$M under light and dark conditions. It was found that copper has a dose-dependent effect on the photosynthetic apparatus of microalgae. At low copper concentration (0.1 $\mu$M), a stimulating effect on a number of studied parameters was observed, whereas significant disruption of Photosystem II activity was detected at 10 $\mu$M. The method of analyzing fluorescence of single cells proved to be more sensitive compared to traditional suspension measurements, allowing the detection of heterogeneous cellular responses to the toxicant. Analysis of chlorophyll a fast fluorescence kinetics showed that the JIP-test parameters $\delta_{Ro}$ and $\varphi_{Ro}$ were the most sensitive to copper exposure and were significantly different from the control when exposed not only to high but also to medium (1 $\mu$M) copper concentrations. The decrease in photochemical activity of cells during light incubation was less pronounced compared to dark conditions. The application of data normalization to optical density at $\lambda = 455$ nm significantly increased the sensitivity of the method and accuracy of result interpretation. The use of L₁-regularization (LASSO) by the least angles method (LARS) for the spectral multi-exponential approximation of the fluorescence transients allowed us to reveal their temporal characteristics. Mathematical analysis of the obtained data suggested that copper exposure leads to increased non-photochemical quenching of fluorescence, which serves as a protective mechanism for dissipating excess excitation energy. The revealed heterogeneity of cellular responses to copper action may have important ecological significance, ensuring the survival of part of the population under stress conditions. The obtained data confirm the promise of using fluorescent analysis methods for early diagnosis of heavy metal stress effects on photosynthesizing organisms.

In present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be organized from various amino acid sequences with Asp and Glu residues on the N-terminus. Thermodynamic properties of such a process were analyzed. The obtained results do not interfere with known experimental and statistical data and they substantially elaborate present views on the processes of early peptide folding stages.