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Molecular property prediction aims to learn representations that map chemical structures to functional properties. While multimodal learning has emerged as a powerful paradigm to learn molecular representations, prior works have largely…

机器学习 · 计算机科学 2026-03-03 Feng Jiang , Mangal Prakash , Hehuan Ma , Jianyuan Deng , Yuzhi Guo , Amina Mollaysa , Tommaso Mansi , Rui Liao , Junzhou Huang

Cell segmentation and tracking allow us to extract a plethora of cell attributes from bacterial time-lapse cell movies, thus promoting computational modeling and simulation of biological processes down to the single-cell level. However, to…

计算机视觉与模式识别 · 计算机科学 2017-06-23 Athanasios D. Balomenos , Elias S. Manolakos

We present a new method for inferring species trees from multi-copy gene trees. Our method is based on a generalization of the Robinson-Foulds (RF) distance to multi-labeled trees (mul-trees), i.e., gene trees in which multiple leaves can…

数据结构与算法 · 计算机科学 2012-10-10 Ruchi Chaudhary , J. Gordon Burleigh , David Fernández-Baca

A phylogenetic tree shows the evolutionary relationships among species. Internal nodes of the tree represent speciation events and leaf nodes correspond to species. A goal of phylogenetics is to combine such trees into larger trees, called…

人工智能 · 计算机科学 2014-01-16 Neil C. A. Moore , Patrick Prosser

We introduce G2T-LLM, a novel approach for molecule generation that uses graph-to-tree text encoding to transform graph-based molecular structures into a hierarchical text format optimized for large language models (LLMs). This encoding…

机器学习 · 计算机科学 2024-10-04 Zhaoning Yu , Xiangyang Xu , Hongyang Gao

Many common sequential data sources, such as source code and natural language, have a natural tree-structured representation. These trees can be generated by fitting a sequence to a grammar, yielding a hierarchical ordering of the tokens in…

机器学习 · 计算机科学 2019-08-02 Jacob Harer , Chris Reale , Peter Chin

We consider species tree estimation under a standard stochastic model of gene tree evolution that incorporates incomplete lineage sorting (as modeled by a coalescent process) and gene duplication and loss (as modeled by a branching…

概率论 · 数学 2020-07-15 Max Hill , Brandon Legried , Sebastien Roch

Evolutionary histories for species that cross with one another or exchange genetic material can be represented by leaf-labelled, directed graphs called phylogenetic networks. A major challenge in the burgeoning area of phylogenetic networks…

数据结构与算法 · 计算机科学 2021-09-24 Leo van Iersel , Sjors Kole , Vincent Moulton , Leonie Nipius

Likelihood-based methods are widely considered the best approaches for reconstructing ancestral states. Although much effort has been made to study properties of these methods, previous works often assume that both the tree topology and…

统计方法学 · 统计学 2021-04-02 Lam Si Tung Ho , Edward Susko

We analyse a simple discrete-time stochastic process for the theoretical modeling of the evolution of protein lengths. At every step of the process a new protein is produced as a modification of one of the proteins already existing and its…

种群与进化 · 定量生物学 2009-11-13 C. Destri , C. Miccio

Attempting to recognize a tree inside a phylogenetic network is a fundamental undertaking in evolutionary analysis. In the last few years, therefore, tree-based phylogenetic networks, which are defined by a spanning tree called a…

组合数学 · 数学 2020-09-29 Momoko Hayamizu

Rooted phylogenetic networks provide an explicit representation of the evolutionary history of a set $X$ of sampled species. In contrast to phylogenetic trees which show only speciation events, networks can also accommodate reticulate…

组合数学 · 数学 2021-01-01 Peter L. Erdos , Charles Semple , Mike Steel

One of the goals of phylogenetic research is to find the species tree describing the evolutionary history of a set of species. But the trees derived from geneti data with the help of tree inference methods are gene trees that need not…

种群与进化 · 定量生物学 2015-07-28 Mareike Fischer , Martin Kreidl

Forward-time models of diversification (i.e., speciation and extinction) produce phylogenetic trees that grow "vertically" as time goes by. Pruning the extinct lineages out of such trees leads to natural models for reconstructed trees…

种群与进化 · 定量生物学 2013-08-07 Amaury Lambert , Tanja Stadler

We consider the reconciliation problem, in which the task is to find a mapping of a gene tree into a species tree, so as to maximize the likelihood of such fitting, given the available data. We describe a model for the evolution of the…

We propose a method for linear-time diversity maintenance in particle filtering. It clusters particles based on ancestry tree topology: closely related particles in sufficiently large subtrees are grouped together. The main idea is that the…

机器人学 · 计算机科学 2025-09-30 Ilari Vallivaara , Bingnan Duan , Yinhuan Dong , Tughrul Arslan

The prevalent approach to sequence to sequence learning maps an input sequence to a variable length output sequence via recurrent neural networks. We introduce an architecture based entirely on convolutional neural networks. Compared to…

计算与语言 · 计算机科学 2017-07-26 Jonas Gehring , Michael Auli , David Grangier , Denis Yarats , Yann N. Dauphin

The reconstruction of phylogenetic trees from molecular sequence data relies on modelling site substitutions by a Markov process, or a mixture of such processes. In general, allowing mixed processes can result in different tree topologies…

种群与进化 · 定量生物学 2016-09-07 Marta Casanellas , Mike Steel

Reticulate evolutionary processes result in phylogenetic histories that cannot be modeled using a tree topology. Here, we apply methods from topological data analysis to molecular sequence data with reticulations. Using a simple example, we…

定量方法 · 定量生物学 2015-11-05 Kevin Emmett , Raul Rabadan

We study the problem of learning a node-labeled tree given independent traces from an appropriately defined deletion channel. This problem, tree trace reconstruction, generalizes string trace reconstruction, which corresponds to the tree…

计算复杂性 · 计算机科学 2020-09-22 Sami Davies , Miklos Z. Racz , Cyrus Rashtchian