scholarly journals The expected log-likelihood gain for decision making in molecular replacement

2018 ◽  
Vol 74 (a2) ◽  
pp. e411-e411
Author(s):  
Robert D. Oeffner ◽  
Pavel V. Afonine ◽  
Claudia Millán ◽  
Massimo Sammito ◽  
Isabel Usón ◽  
...  
2018 ◽  
Vol 74 (4) ◽  
pp. 245-255 ◽  
Author(s):  
Robert D. Oeffner ◽  
Pavel V. Afonine ◽  
Claudia Millán ◽  
Massimo Sammito ◽  
Isabel Usón ◽  
...  

Molecular-replacement phasing of macromolecular crystal structures is often fast, but if a molecular-replacement solution is not immediately obtained the crystallographer must judge whether to pursue molecular replacement or to attempt experimental phasing as the quickest path to structure solution. The introduction of the expected log-likelihood gain [eLLG; McCoyet al.(2017),Proc. Natl Acad. Sci. USA,114, 3637–3641] has given the crystallographer a powerful new tool to aid in making this decision. The eLLG is the log-likelihood gain on intensity [LLGI; Read & McCoy (2016),Acta Cryst.D72, 375–387] expected from a correctly placed model. It is calculated as a sum over the reflections of a function dependent on the fraction of the scattering for which the model accounts, the estimated model coordinate error and the measurement errors in the data. It is shown how the eLLG may be used to answer the question `can I solve my structure by molecular replacement?'. However, this is only the most obvious of the applications of the eLLG. It is also discussed how the eLLG may be used to determine the search order and minimal data requirements for obtaining a molecular-replacement solution using a given model, and for decision making in fragment-based molecular replacement, single-atom molecular replacement and likelihood-guided model pruning.


2021 ◽  
Author(s):  
Alexander Wong ◽  
Jack Lu ◽  
Adam Dorfman ◽  
Paul McInnis ◽  
Mahmoud Famouri ◽  
...  

Abstract Background: Pulmonary fibrosis is a devastating chronic lung disease that causes irreparable lung tissue scarring and damage, resulting in progressive loss in lung capacity and has no known cure. A critical step in the treatment and management of pulmonary fibrosis is the assessment of lung function decline, with computed tomography (CT) imaging being a particularly effective method for determining the extent of lung damage caused by pulmonary fibrosis. Motivated by this, we introduce Fibrosis-Net, a deep convolutional neural network design tailored for the prediction of pulmonary fibrosis progression from chest CT images. More specifically, machine-driven design exploration was leveraged to determine a strong architectural design for CT lung analysis, upon which we build a customized network design tailored for predicting forced vital capacity (FVC) based on a patient's CT scan, initial spirometry measurement, and clinical metadata. Finally, we leverage an explainability-driven performance validation strategy to study the decision-making behaviour of Fibrosis-Net as to verify that predictions are based on relevant visual indicators in CT images.Results: Experiments using a patient cohort from the OSIC Pulmonary Fibrosis Progression Challenge showed that the proposed Fibrosis-Net is able to achieve a significantly higher modified Laplace Log Likelihood score than the winning solutions on the challenge. Furthermore, explainability-driven performance validation demonstrated that the proposed Fibrosis-Net exhibits correct decision-making behaviour by leveraging clinically-relevant visual indicators in CT images when making predictions on pulmonary fibrosis progress. Conclusion: Fibrosis-Net is able to achieve a significantly higher modified Laplace Log Likelihood score than the winning solutions on the OSIC Pulmonary Fibrosis Progression Challenge, and has been shown to exhibit correct decision-making behaviour when making predictions. Fibrosis-Net is available to the general public in an open-source and open access manner as part of the OpenMedAI initiative. While Fibrosis-Net is not yet a production-ready clinical assessment solution, we hope that its release will encourage researchers, clinicians, and citizen data scientists alike to leverage and build upon it.


Author(s):  
Anup K. Kalia ◽  
Nirav Ajmeri ◽  
Kevin S. Chan ◽  
Jin-Hee Cho ◽  
Sibel Adalı ◽  
...  

We study how emotions influence norm outcomes in decision-making contexts. Following the literature, we provide baseline Dynamic Bayesian models to capture an agent's two perspectives on a directed norm. Unlike the literature, these models are holistic in that they incorporate not only norm outcomes and emotions but also trust and goals. We obtain data from an empirical study involving game play with respect to the above variables. We provide a step-wise process to discover two new Dynamic Bayesian models based on maximizing log-likelihood scores with respect to the data. We compare the new models with the baseline models to discover new insights into the relevant relationships. Our empirically supported models are thus holistic and characterize how emotions influence norm outcomes better than previous approaches.


2017 ◽  
Vol 29 (2) ◽  
pp. 368-393 ◽  
Author(s):  
Nils Kurzawa ◽  
Christopher Summerfield ◽  
Rafal Bogacz

Much experimental evidence suggests that during decision making, neural circuits accumulate evidence supporting alternative options. A computational model well describing this accumulation for choices between two options assumes that the brain integrates the log ratios of the likelihoods of the sensory inputs given the two options. Several models have been proposed for how neural circuits can learn these log-likelihood ratios from experience, but all of these models introduced novel and specially dedicated synaptic plasticity rules. Here we show that for a certain wide class of tasks, the log-likelihood ratios are approximately linearly proportional to the expected rewards for selecting actions. Therefore, a simple model based on standard reinforcement learning rules is able to estimate the log-likelihood ratios from experience and on each trial accumulate the log-likelihood ratios associated with presented stimuli while selecting an action. The simulations of the model replicate experimental data on both behavior and neural activity in tasks requiring accumulation of probabilistic cues. Our results suggest that there is no need for the brain to support dedicated plasticity rules, as the standard mechanisms proposed to describe reinforcement learning can enable the neural circuits to perform efficient probabilistic inference.


2018 ◽  
Vol 41 ◽  
Author(s):  
Patrick Simen ◽  
Fuat Balcı

AbstractRahnev & Denison (R&D) argue against normative theories and in favor of a more descriptive “standard observer model” of perceptual decision making. We agree with the authors in many respects, but we argue that optimality (specifically, reward-rate maximization) has proved demonstrably useful as a hypothesis, contrary to the authors’ claims.


2018 ◽  
Vol 41 ◽  
Author(s):  
David Danks

AbstractThe target article uses a mathematical framework derived from Bayesian decision making to demonstrate suboptimal decision making but then attributes psychological reality to the framework components. Rahnev & Denison's (R&D) positive proposal thus risks ignoring plausible psychological theories that could implement complex perceptual decision making. We must be careful not to slide from success with an analytical tool to the reality of the tool components.


2018 ◽  
Vol 41 ◽  
Author(s):  
Kevin Arceneaux

AbstractIntuitions guide decision-making, and looking to the evolutionary history of humans illuminates why some behavioral responses are more intuitive than others. Yet a place remains for cognitive processes to second-guess intuitive responses – that is, to be reflective – and individual differences abound in automatic, intuitive processing as well.


2014 ◽  
Vol 38 (01) ◽  
pp. 46
Author(s):  
David R. Shanks ◽  
Ben R. Newell

2014 ◽  
Vol 38 (01) ◽  
pp. 48
Author(s):  
David R. Shanks ◽  
Ben R. Newell

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