Abstract The need to plan motions for agents with variable shape constraints such as under different formations appears in several virtual and real‐world applications of autonomous agents. In this work, we focus on planning and execution of formation‐aware paths for a group of agents traversing a cluttered environment. The proposed planning framework addresses the trade‐off between being able to enforce a preferable formation when traversing the corridors of the environment, versus accepting to switch to alternative formations requiring less clearance in order to utilize narrower corridors that can lead to a shorter overall path to the final destination. At the planning stage, this trade‐off is addressed with a multi‐layer graph annotated with per‐layer navigation costs and formation transition costs, where each layer represents one formation together with its specific clearance requirement. At the navigation stage, we introduce Corridor Shortest Path Maps (CSPMs), which produce a vector field for guiding agents along the solution corridor, ensuring unobstructed in‐formation navigation in cluttered environments, as well as group motion along lengthwise‐optimal paths in the solution corridor. We also present examples of how our multi‐layer planning framework can be applied to other types of multi‐modal planning problems.

Low hemolytic therapeutic peptides have gained an edge over small molecule-based medicines. However, finding low hemolytic peptides in laboratory is time-consuming, costly and necessitates the use of mammalian red blood cells. Therefore, wet-lab researchers often performin-silicoprediction to select low hemolytic peptides before proceeding with in-vitro testing. Thein-silicotools available for this purpose have following limitations: (i) They do not provide predictions for peptides having N/C terminal modifications. (ii) Data is food for AI; however, datasets used to create existing tools do not contain peptide data generated over past eight years. (iii) Performance of available tools is also low. Therefore, a novel framework has been proposed in current work, which utilizes recent dataset and uses ensemble learning technique to combine the decisions produced by bidirectional long short-term memory, bidirectional temporal convolutional network, and 1-dimensional convolutional neural network deep learning algorithms. Deep learning algorithms are capable of extracting features themselves from data. However, instead of relying solely on deep learning-based features (DLF), handcrafted features (HCF) were also provided so that deep learning algorithms can learn features that are missing from HCF, and a better feature vector can be constructed by concatenating HCF and DLF. Additionally, ablation studies were carried out to understand the roles of an ensemble algorithm, HCF, and DLF in the proposed framework. Ablation studies found that the ensemble algorithm, HCF and DLF are crucial components of proposed framework, and there is a decrease in performance on eliminating any of them. Mean value of performance metrics, namely$A_{cc}$,$S_{n}$,$P_{r}$,$F_{s}$,$S_{p}$,$B_{a}$, and$M{cc}$obtained by proposed framework for test data is$\approx$87, 85, 86, 86, 88, 87, and 73, respectively. To aid scientific community, model developed from proposed framework has been deployed as a web server athttps://endl-hemolyt.anvil.app/.

In response to environmental threats, pathogens make several changes in their genome, leading to antimicrobial resistance (AMR). Due to AMR, the pathogens do not respond to antibiotics. Amongst drug-resistant pathogens, the ESKAPEE group of bacteria poses a major threat to humans, and therefore World Health Organization has given them the highest priority status. Antibacterial peptides (ABPs) are a family of peptides found in nature that play a crucial role in the innate immune systems of organisms. These ABPs offer several advantages over widely used antibiotics. As a result, they have recently received a lot of attention as potential replacements for currently available antibiotics. But it is expensive and time-consuming to identify ABPs from natural sources. Thus, wet lab researchers employ various tools to screen promising ABPs rapidly. However, the main limitation of the existing tools is that they do not provide the minimum inhibitory concentration values against the ESKAPEE pathogens for the identified ABP. To address this, in the current work, we developed ESKAPEE-MICpred, a two-input model that utilizes transfer learning and ensemble learning techniques. The concept of ensemble learning was realized by combining the decisions provided by deep learning algorithms, whereas the concept of transfer learning was realized by utilizing pretrained amino acid embeddings. The proposed model has been deployed as a web server at https://eskapee-micpred.anvil.app/ to aid the scientific community.

This paper proposes a methodology for computing, visualizing, and analyzing critical decision boundaries for the selection of shortest paths in a given environment. Decision boundaries are defined as the points in a map from which two or more different shortest paths exist towards a destination. This paper introduces the problem of visualizing their evolution, taking into account moving obstacles, moving goals, and as well multiple goals. The proposed visualizations enable analyzing which paths should be taken and at which departure times, such that a destination can be reached by the shortest possible path when taking into account a moving target or time-varying areas to be avoided. The proposed techniques are also applied to the analysis and improvement of exit placement in a given environment, in order to improve the evacuation flow in emergency situations .

Abstract This article introduces the new problem of planning spatially distributed lanes for supporting multi‐agent navigation applications in 3D environments. Our proposed approach computes the max‐flow of a 3D medial axis representation of the environment in order to globally compute collision‐free lanes exploring the entire free space of the volumetric scene. Our method addresses agent clearance and path dispersion in order to provide a comprehensive solution to globally compute lanes to be used by multiple agents in 3D environments. By selecting the desired lane dispersion our approach offers an intuitive and powerful way to explore variations in the computed collections of lanes. Dispersion is addressed with a combination of new techniques based on max flow computation, clearance‐based path separation, and adaptive shortcut‐based smoothing.

Fungal infections or mycosis cause a wide range of diseases in humans and animals. The incidences of community acquired; nosocomial fungal infections have increased dramatically after the emergence of COVID-19 pandemic. The increase in number of patients with immunodeficiency / immunosuppression related diseases, resistance to existing antifungal compounds and availability of limited therapeutic options has triggered the search for alternative antifungal molecules. In this direction, antifungal peptides (AFPs) have received a lot of interest as an alternative to currently available antifungal drugs. Although the AFPs are produced by diverse population of living organisms, identifying effective AFPs from natural sources is time-consuming and expensive. Therefore, there is a need to develop a robust in silico model capable of identifying novel AFPs in protein sequences. In this paper, we propose Deep-AFPpred, a deep learning classifier that can identify AFPs in protein sequences. We developed Deep-AFPpred using the concept of transfer learning with 1DCNN-BiLSTM deep learning algorithm. The findings reveal that Deep-AFPpred beats other state-of-the-art AFP classifiers by a wide margin and achieved approximately 96% and 94% precision on validation and test data, respectively. Based on the proposed approach, an online prediction server is created and made publicly available at https://afppred.anvil.app/. Using this server, one can identify novel AFPs in protein sequences and the results are provided as a report that includes predicted peptides, their physicochemical properties and motifs. By utilizing this model, we identified AFPs in different proteins, which can be chemically synthesized in lab and experimentally validated for their antifungal activity.

Rapid increase in viral outbreaks has resulted in the spread of viral diseases in diverse species and across geographical boundaries. The zoonotic viral diseases have greatly affected the well-being of humans, and the COVID-19 pandemic is a burning example. The existing antivirals have low efficacy, severe side effects, high toxicity, and limited market availability. As a result, natural substances have been tested for antiviral activity. The host defense molecules like antiviral peptides (AVPs) are present in plants and animals and protect them from invading viruses. However, obtaining AVPs from natural sources for preparing synthetic peptide drugs is expensive and time-consuming. As a result, an in-silico model is required for identifying new AVPs. We proposed Deep-AVPpred, a deep learning classifier for discovering AVPs in protein sequences, which utilises the concept of transfer learning with a deep learning algorithm. The proposed classifier outperformed state-of-the-art classifiers and achieved approximately 94% and 93% precision on validation and test sets, respectively. The high precision indicates that Deep-AVPpred can be used to propose new AVPs for synthesis and experimentation. By utilising Deep-AVPpred, we identified novel AVPs in human interferons- α family proteins. These AVPs can be chemically synthesised and experimentally verified for their antiviral activity against different viruses. The Deep-AVPpred is deployed as a web server and is made freely available at https://deep-avppred.anvil.app, which can be utilised to predict novel AVPs for developing antiviral compounds for use in human and veterinary medicine.

With advancements in genomics, there has been substantial reduction in the cost and time of genome sequencing and has resulted in lot of data in genome databases. Antimicrobial host defense proteins provide protection against invading microbes. But confirming the antimicrobial function of host proteins by wet-lab experiments is expensive and time consuming. Therefore, there is a need to develop an in silico tool to identify the antimicrobial function of proteins. In the current study, we developed a model AniAMPpred by considering all the available antimicrobial peptides (AMPs) of length $\in $[10 200] from the animal kingdom. The model utilizes a support vector machine algorithm with deep learning-based features and identifies probable antimicrobial proteins (PAPs) in the genome of animals. The results show that our proposed model outperforms other state-of-the-art classifiers, has very high confidence in its predictions, is not biased and can classify both AMPs and non-AMPs for a diverse peptide length with high accuracy. By utilizing AniAMPpred, we identified 436 PAPs in the genome of Helobdella robusta. To further confirm the functional activity of PAPs, we performed BLAST analysis against known AMPs. On detailed analysis of five selected PAPs, we could observe their similarity with antimicrobial proteins of several animal species. Thus, our proposed model can help the researchers identify PAPs in the genome of animals and provide insight into the functional identity of different proteins. An online prediction server is also developed based on the proposed approach, which is freely accessible at https://aniamppred.anvil.app/.

The overuse of antibiotics has led to emergence of antimicrobial resistance, and as a result, antibacterial peptides (ABPs) are receiving significant attention as an alternative. Identification of effective ABPs in lab from natural sources is a cost-intensive and time-consuming process. Therefore, there is a need for the development of in silico models, which can identify novel ABPs in protein sequences for chemical synthesis and testing. In this study, we propose a deep learning classifier named Deep-ABPpred that can identify ABPs in protein sequences. We developed Deep-ABPpred using bidirectional long short-term memory algorithm with amino acid level features from word2vec. The results show that Deep-ABPpred outperforms other state-of-the-art ABP classifiers on both test and independent datasets. Our proposed model achieved the precision of approximately 97 and 94% on test dataset and independent dataset, respectively. The high precision suggests applicability of Deep-ABPpred in proposing novel ABPs for synthesis and experimentation. By utilizing Deep-ABPpred, we identified ABPs in the tail protein sequences of Streptococcus bacteriophages, chemically synthesized identified peptides in lab and tested their activity in vitro. These ABPs showed potent antibacterial activity against selected Gram-positive and Gram-negative bacteria, which confirms the capability of Deep-ABPpred in identifying novel ABPs in protein sequences. Based on the proposed approach, an online prediction server is also developed, which is freely accessible at https://abppred.anvil.app/. This web server takes the protein sequence as input and provides ABPs with high probability (>0.95) as output.

This paper introduces a force-directed layout method for creating origin-destination flow maps. Design principles derived from manual cartography and automated graph drawing to increase readability of flow maps and graph layouts are taken into account. The origin-destination flow maps produced with our algorithm show flows with quadratic Bézier curves that reduce flow-on-flow and flow-on-node overlaps, and avoid sharp or irregular bends in flow lines. A survey of expert cartographers found that flow maps created with our automated method are similar in quality to manually produced flow maps.

Three-dimensional symmetric tensor fields have a wide range of applications in solid and fluid mechanics. Recent advances in the (topological) analysis of 3D symmetric tensor fields focus on degenerate tensors which form curves. In this paper, we introduce a number of feature surfaces, such as neutral surfaces and traceless surfaces, into tensor field analysis, based on the notion of eigenvalue manifold. Neutral surfaces are the boundary between linear tensors and planar tensors, and the traceless surfaces are the boundary between tensors of positive traces and those of negative traces. Degenerate curves, neutral surfaces, and traceless surfaces together form a partition of the eigenvalue manifold, which provides a more complete tensor field analysis than degenerate curves alone. We also extract and visualize the isosurfaces of tensor modes, tensor isotropy, and tensor magnitude, which we have found useful for domain applications in fluid and solid mechanics. Extracting neutral and traceless surfaces using the Marching Tetrahedra method can cause the loss of geometric and topological details, which can lead to false physical interpretation. To robustly extract neutral surfaces and traceless surfaces, we develop a polynomial description of them which enables us to borrow techniques from algebraic surface extraction, a topic well-researched by the computer-aided design (CAD) community as well as the algebraic geometry community. In addition, we adapt the surface extraction technique, called A-patches, to improve the speed of finding degenerate curves. Finally, we apply our analysis to data from solid and fluid mechanics as well as scalar field analysis.