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Machine learning (ML) is revolutionising drug discovery by expediting the prediction of small molecule properties essential for developing new drugs. These properties -- including absorption, distribution, metabolism and excretion (ADME)--…

Machine Learning · Computer Science 2024-08-02 Alex G. C. de Sá , David B. Ascher

Machine learning (ML) has shown great promise for revolutionizing a number of areas, including healthcare. However, it is also facing a reproducibility crisis, especially in medicine. ML models that are carefully constructed from and…

Machine Learning · Computer Science 2024-09-16 Rongguang Wang , Guray Erus , Pratik Chaudhari , Christos Davatzikos

Temporal Point Processes (TPP) with partial likelihoods involving a latent structure often entail an intractable marginalization, thus making inference hard. We propose a novel approach to Maximum Likelihood Estimation (MLE) involving…

Machine Learning · Computer Science 2019-12-20 Amrith Setlur , Barnabás Póczós

The growth and characterization of materials using empirical optimization typically requires a significant amount of expert time, experience, and resources. Several complementary characterization methods are routinely performed to determine…

Materials Science · Physics 2025-08-20 Isaiah A. Moses , Chen Chen , Joan M. Redwing , Wesley F. Reinhart

Ancestral inference for branching processes in random environments involves determining the ancestor distribution parameters using the population sizes of descendant generations. In this paper, we introduce a new methodology for ancestral…

Statistics Theory · Mathematics 2025-01-29 Xiaoran Jiang , Anand N. Vidyashankar

The algebraic properties of flattenings and subflattenings provide direct methods for identifying edges in the true phylogeny -- and by extension the complete tree -- using pattern counts from a sequence alignment. The relatively small…

Populations and Evolution · Quantitative Biology 2022-05-06 Joshua Stevenson , Barbara Holland , Michael Charleston , Jeremy Sumner

In molecular systematics, evolutionary trees are reconstructed from sequences at the tips under simple models of site substitution. A central question is how much sequence data is required to reconstruct a tree accurately? The answer…

Quantitative Methods · Quantitative Biology 2012-07-18 Iain Martyn , Mike Steel

Approximate Bayesian Computation (ABC) is a useful class of methods for Bayesian inference when the likelihood function is computationally intractable. In practice, the basic ABC algorithm may be inefficient in the presence of discrepancy…

Statistics Theory · Mathematics 2015-05-14 Stefano Cabras , Maria Eugenia Castellanos Nueda , Erlis Ruli

A new maximum approximate likelihood (ML) estimation algorithm for the mixture of Kent distribution is proposed. The new algorithm is constructed via the BSLM (block successive lower-bound maximization) framework and incorporates manifold…

Computation · Statistics 2017-09-15 Hien D. Nguyen

Suppose that we are given a time series where consecutive samples are believed to come from a probabilistic source, that the source changes from time to time and that the total number of sources is fixed. Our objective is to estimate the…

Information Theory · Computer Science 2018-04-24 Mark Kozdoba , Shie Mannor

We explore past and recent developments in rare-event probability estimation with a particular focus on a novel Monte Carlo technique Empirical Likelihood Maximization (ELM). This is a versatile method that involves sampling from a sequence…

Computation · Statistics 2013-12-12 A. Huang , Z. I. Botev

When in a full exponential family the maximum likelihood estimate (MLE) does not exist, the MLE may exist in the Barndorff-Nielsen completion of the family. We propose a practical algorithm for finding the MLE in the completion based on…

Statistics Theory · Mathematics 2009-01-06 Charles J. Geyer

We address the problem of solving mixed random linear equations. We have unlabeled observations coming from multiple linear regressions, and each observation corresponds to exactly one of the regression models. The goal is to learn the…

Machine Learning · Statistics 2020-08-13 Avishek Ghosh , Kannan Ramchandran

The stationary distribution of allele frequencies under a variety of Wright--Fisher $k$-allele models with selection and parent independent mutation is well studied. However, the statistical properties of maximum likelihood estimates of…

Applications · Statistics 2009-10-12 Erkan Ozge Buzbas , Paul Joyce

We consider the evolution of populations under the joint action of mutation and differential reproduction, or selection. The population is modelled as a finite-type Markov branching process in continuous time, and the associated…

Populations and Evolution · Quantitative Biology 2009-02-23 Ellen Baake , Hans-Otto Georgii

We consider the problem of estimating the parameter $\fnl$ in the standard local model of primordial CMB non-Gaussianity. We determine the properties of maximum likelihood (ML) estimates and show that the problem is not the typical ML…

Astrophysics · Physics 2007-05-23 L. Tenorio

We introduce a new updating rule, the conditional maximum likelihood rule (CML) for updating ambiguous information. The CML formula replaces the likelihood term in Bayes' rule with the maximal likelihood of the given signal conditional on…

Theoretical Economics · Economics 2020-12-29 Rui Tang

We consider the problem of identifying parameters of a particular class of Markov chains, called Bernoulli Autoregressive (BAR) processes. The structure of any BAR model is encoded by a directed graph. Incoming edges to a node in the graph…

Statistics Theory · Mathematics 2020-10-20 Xiaotian Xie , Dimitrios Katselis , Carolyn L. Beck , R. Srikant

Mechanistic network models specify the mechanisms by which networks grow and change, allowing researchers to investigate complex systems using both simulation and analytical techniques. Unfortunately, it is difficult to write likelihoods…

Methodology · Statistics 2023-07-19 Jonathan Larson , Jukka-Pekka Onnela

Auto-regressive sequence generative models trained by Maximum Likelihood Estimation suffer the exposure bias problem in practical finite sample scenarios. The crux is that the number of training samples for Maximum Likelihood Estimation is…

Machine Learning · Statistics 2020-07-14 Yuxuan Song , Ning Miao , Hao Zhou , Lantao Yu , Mingxuan Wang , Lei Li