In phylogenetic inference, an evolutionary model describes the substitution processes along each edge of a phylogenetic tree. Misspecification of the model has important implications for the analysis of phylogenetic data. Conventionally, however, the selection of a suitable evolutionary model is based on heuristics or relies on the choice of an approximate input tree. We introduce a method for model Selection in Phylogenetics based on linear INvariants (SPIn), which uses recent insights on linear invariants to characterize a model of nucleotide evolution for phylogenetic mixtures on any number of components. Linear invariants are constraints among the joint probabilities of the bases in the operational taxonomic units that hold irrespective of the tree topologies appearing in the mixtures. SPIn therefore requires no input tree and is designed to deal with nonhomogeneous phylogenetic data consisting of multiple sequence alignments showing different patterns of evolution, for example, concatenated genes, exons, and/or introns. Here, we report on the results of the proposed method evaluated on multiple sequence alignments simulated under a variety of single-tree and mixture settings for both continuous- and discrete-time models. In the simulations, SPIn successfully recovers the underlying evolutionary model and is shown to perform better than existing approaches.
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http://dx.doi.org/10.1093/molbev/msr259 | DOI Listing |
CPT Pharmacometrics Syst Pharmacol
January 2025
Department of Translational Pharmacokinetics and Pharmacodynamics, Genentech Inc., South San Francisco, California, USA.
Protein therapeutics have emerged as an exceedingly promising treatment modality in recent times but are predominantly given as intravenous administration. Transitioning to subcutaneous (SC) administration of these therapies could significantly enhance patient convenience by enabling at-home administration, thereby potentially reducing the overall cost of treatment. Approaches that enable sustained delivery of subcutaneously administered biologics offer further advantages in terms of less frequent dosing and better patient compliance.
View Article and Find Full Text PDFJ Mol Graph Model
January 2025
Department of Mathematics & Actuarial Science, B. S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, 600048, India. Electronic address:
Topological indices are numerical invariants that provide key insights into the structural properties of molecular graphs and are crucial in predicting physio-chemical and biological activities. This paper applies established computational methodologies for analyzing benzenoid networks and their application to polycyclic aromatic hydrocarbons (PAHs) through degree-based topological indices computed via M-polynomial and NM-polynomial approaches. By examining tessellations, including linear chain, hexagonal, rhomboidal, and triangular configurations alongside their line graphs, this work highlights the influence of molecular topology on biological activity.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, People's Republic of China.
Symmetric functions, such as Permutationally Invariant Polynomials (PIPs) and Fundamental Invariants (FIs), are effective and concise descriptors for incorporating permutation symmetry into neural network (NN) potential energy surface (PES) fitting. The traditional algorithm for generating such symmetric polynomials has a factorial time complexity of , where is the number of identical atoms, posing a significant challenge to applying symmetric polynomials as descriptors of NN PESs for larger systems, particularly with more than 10 atoms. Herein, we report a new algorithm which has only linear time complexity for identical atoms.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Electrical Engineering and Computer Science, Syracuse University, Syracuse, NY, USA.
In numerous applications from radio to optical frequencies including stealth and energy harvesting, there is a need to design electrically thin layers capable of perfectly absorbing electromagnetic waves over a wide bandwidth. However, a theoretical upper bound exists on the bandwidth-to-thickness ratio of metal-backed, passive, linear, and time-invariant absorbing layers. Absorbers developed to date, irrespective of their operational frequency range or material thickness, significantly underperform when compared to this upper bound, failing to exploit the full potential that passive, linear, and time-invariant systems can provide.
View Article and Find Full Text PDFJ Acoust Soc Am
January 2025
Key Laboratory of Modern Acoustics, Institute of Acoustics, Nanjing University, Nanjing 210093, China.
Beamforming technology using loudspeaker arrays is widely used in sound applications, but current sparse array design methods focus on optimizing a single beam for a single target direction, limiting their applicability to multi-channel sound systems. This paper presents a design method for sparse loudspeaker line arrays to generate wideband frequency-invariant beams in multiple target directions. A model based on tapped delay lines is developed and a two-stage design approach is proposed.
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