Functional Forms Research Articles

An Assessment of the Relative Position of Indian Rupee vis-a-vis Selected Asian Currencies

The article aimed to examine the relative position of Indian rupee vis-a-vis those of some otherselected Asian economies (viz., China, Pakistan, Nepal, Sri Lanka, Indonesia, Malaysia,Philippines, Myanmar, Japan and Singapore) throughout the period from January 2001 toMarch 2021. These currencies have been estimated using nineteen functional forms and theselection of best-fit functional form was based on minimum value of Akaike’s InformationCriterion (AIC). The coefficients have been derived on the basis of the selected functional formand subsequently relative growth rates have been calculated at different time intervals. Thestudy brings out that the currency of Singapore has been the most-stable one, followed by thatof Japan and then of China. On other extreme, currency of Myanmar has been the most-fragileone, followed by that of Pakistan and then of Sri Lanka. So far as India is concerned, positionof its currency has just been mid-way, with a pooled rank of 5 in the group of 11 currencieswhich indicates moderate position of Indian rupee among the currencies that are most fragileone and most stable one.

Propulsion mechanisms of micro/nanorobots: a review.

Micro/nanomotors (MNMs) are intelligent, efficient and promising micro/nanorobots (MNR) that can respond to external stimuli (e.g., chemical energy, temperature, light, pH, ultrasound, magnetic, biosignals, ions) and perform specific tasks. The MNR can adapt to different external stimuli and transform into various functional forms to match different application scenarios. So far, MNR have found extensive application in targeted therapy, drug delivery, tissue engineering, environmental remediation, and other fields. Despite the promise of MNR, there are few reviews that focus on them. To shed new light on the further development of the field, it is necessary to provide an overview of the current state of development of these MNR. Therefore, this paper reviews the research progress of MNR in terms of propulsion mechanisms, and points out the pros and cons of different stimulus types. Finally, this paper highlights the current challenges faced by MNR and proposes possible solutions to facilitate the practical application of MNR.

Evaluation of Data Fitting Approaches for Speed/Flow Density Relationships

This paper presents guidance on data-fitting approaches in the context of pedestrian and evacuation dynamics research. In particular, it examines parametric and non-parametric regression techniques for analysing speed/flow density relationships. Parametric models assume predefined functional forms, while non-parametric models provide flexibility to capture complex relationships. This paper evaluates a range of traditional statistical approaches and machine-learning techniques. It emphasises the importance of weighting unbalanced datasets to enhance model accuracy. Practical applications are illustrated using traffic and pedestrian evacuation data. This paper is intended to stimulate discussion on best practices for developing, calibrating, and testing macroscopic and microscopic evacuation models. It does not prescribe a one-size-fits-all solution for evacuation data fitting approaches, but it provides an overview of existing methods and analyses their advantages and limitations.

The functional forms of Time in Classic English Narrative: Robinson Crusoe as a Model

The functional forms of Time in Classic English Narrative: Robinson Crusoe as a Model

The Coherent Magnetic Field of the Milky Way

We present a suite of models of the coherent magnetic field of the Galaxy based on new divergence-free parametric functions describing the global structure of the field. The model parameters are fit to the latest full-sky Faraday rotation measures (RMs) of extragalactic sources and polarized synchrotron intensity (PI) maps from the Wilkinson Microwave Anisotropy Probe and Planck. We employ multiple models for the density of thermal and cosmic-ray electrons in the Galaxy, needed to predict the sky maps of RMs and PI for a given Galactic magnetic field (GMF) model. The robustness of the inferred properties of the GMF is gauged by studying many combinations of parametric field models and electron density models. We determine the pitch angle of the local magnetic field (11° ± 1°), explore the evidence for a grand-design spiral coherent magnetic field (inconclusive), determine the strength of the toroidal and poloidal magnetic halo fields below and above the disk (magnitudes the same for both hemispheres within ≈10%), set constraints on the half-height of the cosmic-ray diffusion volume (≥2.9 kpc), investigate the compatibility of RM- and PI-derived magnetic field strengths (compatible under certain assumptions), and check if the toroidal halo field could be created by the shear of the poloidal halo field due to the differential rotation of the Galaxy (possibly). A set of eight models is identified to help quantify the present uncertainties in the coherent GMF spanning different functional forms, data products, and auxiliary input. We present the corresponding sky maps of rates for axion–photon conversion in the Galaxy and deflections of ultrahigh-energy cosmic rays.

Artificial consciousness: a perspective from the free energy principle

Does the assumption of a weak form of computational functionalism, according to which the right form of neural computation is sufficient for consciousness, entail that a digital computational simulation of such neural computations is conscious? Or must this computational simulation be implemented in the right way, in order to replicate consciousness?From the perspective of Karl Friston’s free energy principle, self-organising systems (such as living organisms) share a set of properties that could be realised in artificial systems, but are not instantiated by computers with a classical (von Neumann) architecture. I argue that at least one of these properties, viz. a certain kind of causal flow, can be used to draw a distinction between systems that merely simulate, and those that actually replicate consciousness.

Mercury removal mechanism of mechanochemical sulfur modified straw coke: Density functional theory calculation and kinetic fitting

Mechanochemical sulfur modified straw coke (S-SC) has broad application prospects for flue gas mercury removal due to its high mercury removal efficiency, low cost, and stable mercury removal products. The density functional theory calculation and kinetic fitting were combined to explore the mercury removal mechanism about the influence of the oxygen-containing functional groups and variable sulfur forms on Hg0 removal by S-SC in the atmosphere with or without SO2 based on the previous experimental study. The results show that oxygen-containing functional groups promote Hg0 adsorption by the naked raw straw coke (NSC), which follows C = O > COOH > C-O. Elemental sulfur (S4) benefits Hg0 adsorption on NSC significantly with Hg0 adsorption energy of −237.5 kJ/mol in the stable form of HgS. C = O will weaken the promoting effect of S4 on Hg0 adsorption but can effectively reduce SO2 and Hg0 adsorption competition. For 21 %-ES-SC, Hg0 adsorption on active sites (mainly chemical adsorption) is the primary control step, and external mass transfer plays an important role. This work deeply elucidates the mercury removal mechanism by S-SC and gives a studying strategy of a combination of micro and macro analysis. It can provide guidance for the development of high-performance flue-gas mercury removal adsorbents.

Bartender: Martini 3 Bonded Terms via Quantum Mechanics-Based Molecular Dynamics.

Coarse-grained (CG) molecular dynamics (MD) simulations have grown in applicability over the years. The recently released version of the Martini CG force field (Martini 3) has been successfully applied to simulate many processes, including protein-ligand binding. However, the current ligand parametrization scheme is manual and requires an a priori reference all-atom (AA) simulation for benchmarking. For systems with suboptimal AA parameters, which are often unknown, this translates into a CG model that does not reproduce the true dynamical behavior of the underlying molecule. Here, we present Bartender, a quantum mechanics (QM)/MD-based parametrization tool written in Go. Bartender harnesses the power of QM simulations and produces reasonable bonded terms for Martini 3 CG models of small molecules in an efficient and user-friendly manner. For small, ring-like molecules, Bartender generates models whose properties are indistinguishable from the human-made models. For more complex, drug-like ligands, it is able to fit functional forms beyond simple harmonic dihedrals and thus better captures their dynamical behavior. Bartender has the power to both increase the efficiency and the accuracy of Martini 3-based high-throughput applications by producing numerically stable and physically realistic CG models.

Gravitational waves with generalized holonomy corrections

The cosmological tensor perturbation equation with generalized holonomy corrections is derived in the framework of effective loop quantum gravity. This results in a generalized dispersion relation for gravitational waves, encompassing holonomy corrections. Furthermore, we conduct an examination of the constraint algebra concerning vector modes with generalized holonomy corrections. The requirement of anomaly cancellation for vector modes imposes constraints on the possible functional forms of the generalized holonomy corrections. What’s more, we estimate the theoretical value of the effective graviton mass and discuss the potential detectability of this effective mass in future observations.

Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.

Water is often the testing ground for new, advanced force fields. While advanced functional forms for intermolecular interactions have been integral to the development of accurate water models, less attention has been paid to a transferable model for intramolecular valence terms. In this work, we present a one-body energy and dipole moment surface model, named 1B-UCB, that is simple yet accurate and can be feasibly adapted for both standard and advanced potentials. 1B-UCB for water is comparable in accuracy to those with much more complex functional forms, despite having drastically fewer parameters. The parametrization protocol has been implemented as part of the Q-Force automated workflow and requires only a quantum mechanical Hessian calculation as reference data, hence allowing it to be easily extended to a variety of molecular systems beyond water, which we demonstrate on a selection of small molecules with different symmetries.

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach.

Force fields (FFs) are an established tool for simulating large and complex molecular systems. However, parametrizing FFs is a challenging and time-consuming task that relies on empirical heuristics, experimental data, and computational data. Recent efforts aim to automate the assignment of FF parameters using pre-existing databases and on-the-fly ab initio data. In this study, we propose a graph-based force field (GB-FFs) model to directly derive parameters for the Generalized Amber Force Field (GAFF) from chemical environments and research into the influence of functional forms. Our end-to-end parametrization approach predicts parameters by aggregating the basic information in directed molecular graphs, eliminating the need for expert-defined procedures and enhances the accuracy and transferability of GAFF across a broader range of molecular complexes. Simulation results are compared to the original GAFF parametrization. In practice, our results demonstrate an improved transferability of the model, showcasing its improved accuracy in modeling intermolecular and torsional interactions, as well as improved solvation free energies. The optimization approach developed in this work is fully applicable to other nonpolarizable FFs as well as to polarizable ones.

Data Efficiency, Dimensionality Reduction, and the Generalized Symmetric Information Bottleneck.

The symmetric information bottleneck (SIB), an extension of the more familiar information bottleneck, is a dimensionality-reduction technique that simultaneously compresses two random variables to preserve information between their compressed versions. We introduce the generalized symmetric information bottleneck (GSIB), which explores different functional forms of the cost of such simultaneous reduction. We then explore the data set size requirements of such simultaneous compression. We do this by deriving bounds and root-mean-squared estimates of statistical fluctuations of the involved loss functions. We show that in typical situations, the simultaneous GSIB compression requires qualitatively less data to achieve the same errors compared to compressing variables one at a time. We suggest that this is an example of a more general principle that simultaneous compression is more data efficient than independent compression of each of the input variables.

Mechanisms of actin filament severing and elongation by formins.

Humans express 15 formins that play crucial roles in actin-based processes, including cytokinesis, cell motility and mechanotransduction1,2. However, the lack of structures bound to the actin filament (F-actin) has been a major impediment to understanding formin function. Whereas formins are known for their ability to nucleate and elongate F-actin3-7, some formins can additionally depolymerize, sever or bundle F-actin. Two mammalian formins, inverted formin 2 (INF2) and diaphanous 1 (DIA1, encoded by DIAPH1), exemplify this diversity. INF2 shows potent severing activity but elongates weakly8-11 whereas DIA1 has potent elongation activity but does not sever4,8. Using cryo-electron microscopy (cryo-EM)we show five structural states of INF2 and two of DIA1 bound to the middle and barbed end of F-actin. INF2 and DIA1 bind differently to these sites, consistent with their distinct activities. The formin-homology 2 and Wiskott-Aldrich syndrome protein-homology 2 (FH2 andWH2, respectively) domains of INF2 are positioned to sever F-actin, whereas DIA1 appears unsuited for severing. These structures also show how profilin-actin is delivered to the fast-growing barbed end, and how this is followed by a transition of the incoming monomer into the F-actin conformation and the release of profilin. Combined, the seven structures presented here provide step-by-step visualization of the mechanisms of F-actin severing and elongation by formins.

Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification

The present study is focused on the use of cubic metal-organic frameworks-5 (MOF-5) and its functionalized form in the removal of phenolic pollutants by molecular dynamics (MD) and Well-tempered metadynamics (WTMD) simulation methods. It was found that the adsorption mechanism of MOF-5s/phenolic compounds is mostly due to the van der Waals and π–π interactions. However, electrostatic and hydrogen bond (HB) interactions also play a significant role in removing phenolic pollutants by MOF-5 and its functionalized form. The results show that the fluorine functional group (F-MOF-5) increases the adsorption capacity of phenol compounds on the adsorbent surface. By functionalizing the MOF-5 with a methyl functional group (CH3-MOF-5), the adsorption strength decreases. The WTMD calculation confirmed that at the most stable state, the free energy (FE) value of system II (the most stable system in functionalized systems with –F functional group) is about −289.528 kJ mol−1. This value is ~5.781 and 35.514 kJ mol−1 more negative than the FE of the I and III systems (the most stable systems in the pristine and CH3-MOF-5/pollutant systems, respectively). Altogether, the results indicate that F-MOF-5 can be considered a more suitable adsorbent than MOF-5 and CH3-MOF-5 for phenolic pollutants removal from the environment for more assessment.

A comparative study of analytical representations of potential energy curves for CO in its ground electronic state

AbstractIn this work, a comparative study of four functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Hulburt‐Hirschfelder, followed by the Extended Rydberg potential function, ending with two of the most recent potentials presented in the literature for diatomic systems: the Araújo‐Ballester potential and the Improved Extended Lennard‐Jones potential. The chosen potentials have in common the fact that all their parameters are algebraically calculated, without any fitting procedure, and all of them have direct dependence on Dunham's parameters. The mathematical behavior of these functions for the short‐ and long‐range regions is discussed. As study case, the diatomic system in its ground electronic state was selected. To quantify the accuracy of the potential energy functions, the least‐squares Z‐test method, proposed by Murrell and Sorbie, is used. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials.

Exploring the Roles of Artifacts in Speculative Futures: Perspectives in HCI

In an era where technology increasingly blurs the boundaries between humans and machines, artifacts have become crucial mediums for critically examining the technological, social, and ethical dimensions of Human–Computer Interaction (HCI). This study explores artifacts as a key yet underutilized medium for speculation in the evolving field of HCI from a systemic perspective. While artifacts increasingly enable HCI to move beyond optimizing user experiences towards critically and collaboratively envisioning futures, perspectives comprehensively examining artifacts across the speculative design process and their impacts remain limited. Through a literature review of 53 speculative artifacts within the scope of HCI, this research elucidates the roles of artifacts across intention, making, and impact. Four categories of speculative artifacts emerged—Reflective, Exploratory, Interventional, and Heuristic—demonstrating how artifacts employ material, ambiguous, functional, and provocative forms to shape experiences, behaviors, and social norms. This study highlights the need for HCI to increasingly recognize the capacity of artifacts to support critical, sustained, participatory speculation by providing tangible representations of alternative futures. Speculative artifacts thus serve as powerful mediums to engage in societal discourse around the ethics and values of emerging technologies and to envision and enact responsible innovation. The materialization of alternative futures through artifacts allows researchers to reimagine socio-technological relationships, pushing design into inclusive, controversial spaces where diverse stakeholders can collaboratively shape desired and undesired futures.

Why we need neurodiversity in brain and behavioral sciences

AbstractIn this article, we present the case for the adoption of a neurodiversity paradigm as an essential framework within the brain and behavioral sciences. We challenge the deficit‐focused medical model by advocating for the recognition of neurocognitive variances—including autism, ADHD, dyslexia, schizophrenia, and bipolar disorder—as natural representations of human diversity. We call for a shift in research and practice towards valuing neurodivergent individuals' unique strengths and contributions and promoting inclusivity and empathy. In critiquing the tendency to pathologize cognitive differences, we argue for a re‐evaluation of therapeutic goals to reflect a more nuanced understanding of neurodiversity. Highlighting the socio‐ethical implications of therapy‐focused research, we urge an appreciation of the potential for innovation and problem‐solving that neurodivergent individuals bring to society. The conclusion is a call to action for an integrated approach in research, policy, and societal attitudes that affirms neurodiversity, fostering an environment in which all forms of cognitive functioning are celebrated as part of human advancement.

Dark matter reconstruction from stellar orbits in the Galactic centre

Context. Current constraints on distributed matter in the innermost Galactic centre (such as a cluster of faint stars and stellar remnants, dark matter, or a combination thereof) based on the orbital dynamics of the visible stars closest to the central black hole typically assume simple functional forms for the distributions. Aims. We aim to take a general model-agnostic approach in which the form of the distribution is not constrained by prior assumptions on the physical composition of the matter. This approach yields unbiased, entirely observation-driven fits for the matter distribution and places constraints on our ability to discriminate between different density profiles (and consequently between physical compositions) of the distributed matter. Methods. We constructed a spherical shell model with the flexibility to fit a wide variety of physically reasonable density profiles by modelling the distribution as a series of concentric mass shells. We tested this approach in an analysis of mock observations of the star S2. Results. For a sufficiently large and precise data set, we find that it is possible to discriminate among several physically motivated density profiles. However, for data coming from current and expected next generation observational instruments, the potential for profile distinction will remain limited by the precision of the instruments. Future observations will still be able to constrain the overall enclosed distributed mass within the apocentre of the probing orbit in an unbiased manner. We interpret this in the theoretical context of constraining the secular versus non-secular orbital dynamics. Conclusions. Our results show that while stellar data over multiple orbits of currently known stars will eventually yield model-agnostic constraints for the overall amount of distributed matter within the probe’s apocentre in the innermost Galactic centre, an unbiased model distinction made by determining the radial density profile of the distribution is, in principle, out of the measurement accuracy of the current and next-generation instruments. Constraints on dark matter models will therefore remain subject to model assumptions and will not be able to significantly downsize the zoo of candidate models.

RESEARCH ON THE USE OF NON-INFLECTIVE FORMS OF THE VERB BY THE STUDENTS OF GJAKOVA

We know that the Albanian language has simple forms of the verb, such as: participle, transitive, past participle, negative, which are then divided into two groups. What piqued our interest about the non-elaborated forms, are the syntactic functional forms of the use of the infinitive in particular (among others), in the essays of students at the Faculty of Education in Gjakova.If we look and analyze the first documents written in Albanian, it is noticeable that the infinitive was very commonly used, even when looking at its phonetic and morphological aspect. Therefore, this formal structure of the infinitive is quite disputable considering its antiquity in our language. In addition to the infinitive, we also have the participle, to which the auxiliary verbs “be” and “have” have been added, we also see that in the essays of our students the syncope is used in most of their writings, without overlooking the apocope. We also have the conjunctive, which shows an action that accompanies or follows the action shown by using another verb, which is also quite utilized in our students' essays. As well as the negative infinitive form, which is formed by placing the word with a negative meaning –pa, before the participle of the verb, which can also be expressed with the negative participle -nuk or -s'. We will present all of this in our research, where we will then show the changes that the formal structure has undergone, be it phonetic, morphological or syntactic, which leaves a lot of room to discuss their linguistic antiquity.

Transport-entropy and functional forms of Blaschke–Santaló inequalities

We explore alternative functional or transport-entropy formulations of the Blaschke–Santaló inequality. In particular, we obtain new Blaschke–Santaló inequalities for s -concave functions. We also obtain new sharp symmetrized transport-entropy inequalities for a large class of spherically invariant probability measures, including the uniform measure on the unit Euclidean sphere and generalized Cauchy and Barenblatt distributions.