A Novel Portfolio Based on Interval-Valued Intuitionistic Fuzzy AHP with Improved Combination Weight Method and New Score Function

The classical Analytic Hierarchy Process (AHP) requires an exact value to compare the relative importance of two attributes, but experts often can not obtain an accurate assessment of every attribute in the decision-making process, there are always some uncertainty and hesitation. Compared with classical AHP, our new defined interval-valued intuitionistic fuzzy AHP has accurately descripted the vagueness and uncertainty. In decision matrix, the real numbers are substituted by fuzzy numbers. In addition, each expert will make different evaluations according to different experiences for each attribute in the subjective weighting method, which neglects objective factors and then generates some deviations in some cases. This paper provides two ways to make up for this disadvantage. On the one hand, by combining the interval-valued intuitionistic fuzzy AHP with entropy weight, an improved combination weighting method is proposed, which can overcome the limitations of unilateral weighted method only considering the objective or subjective factors. On the other hand, a new score function is presented by adjusting the parameters, which can overcome the invalidity of some existing score functions. In theory, some theorems and properties for the new score functions are given with strictly mathematical proof to validate its rationality and effectiveness. In application, a novel fuzzy portfolio is proposed based on the improved combination weighted method and new score function. A numerical example shows that these results of our new score function are consistent with those of most existing score functions, which verifies that our model is feasible and effective.

A Single-Valued Extended Hesitant Fuzzy Score-Based Technique for Probabilistic Hesitant Fuzzy Multiple Criteria Decision-Making

The probabilistic hesitant fuzzy set (PHFS) is a worthwhile extension of the hesitant fuzzy set (HFS) which allows people to improve their quantitative assessment with the corresponding probability. Recently, in order to address the issue of difficulty in aggregating decision makers’ opinions, a probability splitting algorithm has been developed that drives an efficient probabilistic-unification process of PHFSs. Adopting such a unification process allows decision makers to disregard the probability part in developing fruitful theories of comparison of PHFSs. By keeping this feature in mind, we try to introduce a class of score functions for the notion of the single-valued extended hesitant fuzzy set (SVEHFS) as a novel deformation of PHFS. Interestingly, a SVEHFS not only belongs to a less dimensional space compared to that of PHFSs but also the proposed SVEHFS-based score functions satisfy a number of interesting properties. Eventually, some case studies of multiple criteria decision-making (MCDM) techniques under the PHFS environment are provided to demonstrate the effectiveness of proposed SVEHFS-based score functions.

Biomolecular simulation based machine learning models accurately predict sites of tolerability to the unnatural amino acid acridonylalanine

The incorporation of unnatural amino acids (Uaas) has provided an avenue for novel chemistries to be explored in biological systems. However, the successful application of Uaas is often hampered by site-specific impacts on protein yield and solubility. Although previous efforts to identify features which accurately capture these site-specific effects have been unsuccessful, we have developed a set of novel Rosetta Custom Score Functions and alternative Empirical Score Functions that accurately predict the effects of acridon-2-yl-alanine (Acd) incorporation on protein yield and solubility. Acd-containing mutants were simulated in PyRosetta, and machine learning (ML) was performed using either the decomposed values of the Rosetta energy function, or changes in residue contacts and bioinformatics. Using these feature sets, which represent Rosetta score function specific and bioinformatics-derived terms, ML models were trained to predict highly abstract experimental parameters such as mutant protein yield and solubility and displayed robust performance on well-balanced holdouts. Model feature importance analyses demonstrated that terms corresponding to hydrophobic interactions, desolvation, and amino acid angle preferences played a pivotal role in predicting tolerance of mutation to Acd. Overall, this work provides evidence that the application of ML to features extracted from simulated structural models allow for the accurate prediction of diverse and abstract biological phenomena, beyond the predictivity of traditional modeling and simulation approaches.

randregret: A command for fitting random regret minimization models using Stata

In this article, we describe the randregret command, which implements a variety of random regret minimization (RRM) models. The command allows the user to apply the classic RRM model introduced in Chorus (2010, European Journal of Transport and Infrastructure Research 10: 181–196), the generalized RRM model introduced in Chorus (2014, Transportation Research, Part B 68: 224–238), and also the µRRM and pure RRM models, both introduced in van Cranenburgh, Guevara, and Chorus (2015, Transportation Research, Part A 74: 91–109). We illustrate the use of the randregret command by using stated choice data on route preferences. The command offers robust and cluster standarderror correction using analytical expressions of the score functions. It also offers likelihood-ratio tests that can be used to assess the relevance of a given model specification. Finally, users can obtain the predicted probabilities from each model by using the randregretpred command.

A T-spherical fuzzy ELECTRE approach for multiple criteria assessment problem from a comparative perspective of score functions

The theory involving T-spherical fuzziness provides an exceptionally good tool to efficiently manipulate the impreciseness, equivocation, and vagueness inherent in multiple criteria assessment and decision-making processes. By exploiting the notions of score functions and distance measures for complex T-spherical fuzzy information, this paper aims to propound an innovational T-spherical fuzzy ELECTRE (ELimination Et Choice Translating REality) approach to handling intricate and convoluted evaluation problems. Several newly-created score functions are employed from the comparative perspective to constitute a core procedure concerning concordance and discordance determination in the current T-spherical fuzzy ELECTRE method. By the agency of a realistic application, this paper appraises the usefulness and efficacy of available score functions in the advanced ELECTRE mechanism under T-spherical fuzzy uncertainties. This paper incorporates two forms of Minkowski distance measures into the core procedure; moreover, the effectuality of the advocated measure in differentiating T-spherical fuzzy information is validated. The effectiveness outcomes of the evolved method have been investigated through the medium of an investment decision regarding potential company options for extending the business scope. The real-world application also explores the comparative advantages of distinct score functions in tackling multiple criteria decision-making tasks. Finally, this paper puts forward a conclusion and future research directions.

Spherical Linear Diophantine Fuzzy Soft Rough Sets with Multi-Criteria Decision Making

Modeling uncertainties with spherical linear Diophantine fuzzy sets (SLDFSs) is a robust approach towards engineering, information management, medicine, multi-criteria decision-making (MCDM) applications. The existing concepts of neutrosophic sets (NSs), picture fuzzy sets (PFSs), and spherical fuzzy sets (SFSs) are strong models for MCDM. Nevertheless, these models have certain limitations for three indexes, satisfaction (membership), dissatisfaction (non-membership), refusal/abstain (indeterminacy) grades. A SLDFS with the use of reference parameters becomes an advanced approach to deal with uncertainties in MCDM and to remove strict limitations of above grades. In this approach the decision makers (DMs) have the freedom for the selection of above three indexes in [0,1]. The addition of reference parameters with three index/grades is a more effective approach to analyze DMs opinion. We discuss the concept of spherical linear Diophantine fuzzy numbers (SLDFNs) and certain properties of SLDFSs and SLDFNs. These concepts are illustrated by examples and graphical representation. Some score functions for comparison of LDFNs are developed. We introduce the novel concepts of spherical linear Diophantine fuzzy soft rough set (SLDFSRS) and spherical linear Diophantine fuzzy soft approximation space. The proposed model of SLDFSRS is a robust hybrid model of SLDFS, soft set, and rough set. We develop new algorithms for MCDM of suitable clean energy technology. We use the concepts of score functions, reduct, and core for the optimal decision. A brief comparative analysis of the proposed approach with some existing techniques is established to indicate the validity, flexibility, and superiority of the suggested MCDM approach.

RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to consider availability (e.g., stability or purchasability) of the reactants or generalize to unseen reaction templates (i.e., chemical reaction rules). In this paper, we propose a new approach that mitigates the issues by reformulating retrosynthesis into a selection problem of reactants from a candidate set of commercially available molecules. To this end, we design an efficient reactant selection framework, named RetCL (retrosynthesis via contrastive learning), for enumerating all of the candidate molecules based on selection scores computed by graph neural networks. For learning the score functions, we also propose a novel contrastive training scheme with hard negative mining. Extensive experiments demonstrate the benefits of the proposed selection-based approach. For example, when all 671k reactants in the USPTO database are given as candidates, our RetCL achieves top-1 exact match accuracy of 71.3% for the USPTO-50k benchmark, while a recent transformer-based approach achieves 59.6%. We also demonstrate that RetCL generalizes well to unseen templates in various settings in contrast to template-based approaches.

Some Score Functions on Fermatean Fuzzy Sets and Its Application to Bride Selection Based on TOPSIS Method

The aim of this paper is to propose some score functions for the fruitful ranking of fermatean fuzzy sets (FFSs) and fermatean fuzzy TOPSIS method based on proposed score functions. fermatean fuzzy sets proposed by Senapati and Yager can handle uncertain information more easily in the process of multi-criteria decision making (MCDM). In this paper, the authors have proposed three newly improved score functions for effective ranking of fermatean fuzzy sets. Here, they have applied the proposed score function to calculate the separation measure of each alternative from the positive and negative ideal solutions to determine the relative closeness coefficient. Based on different types of score functions, they have employed the TOPSIS method to solve the multi-criteria decision-making (MCDM) problem in which all preference information provided by the decision makers is expressed in terms of fermatean fuzzy decision matrices. Finally, a numerical example for selecting the bride form matrimonial site has been considered to illustrate the proposed method.