The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.
Read More...Evaluating the feasibility of SMILES-based autoencoders for drug discovery
The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.
Read More...Quantitative definition of chemical synthetic pathway complexity of organic compounds
Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.
Read More...Mathematical modeling of plant community composition for urban greenery plans
Here recognizing the importance of urban green space for the health of humans and other organisms, the authors investigated if mathematical modeling can be used to develop an urban greenery management plan with high eco-sustainability by calculating the composition of a plant community. They optimized and tested their model against green fields in a Beijing city park. Although the compositions predicted by their models differed somewhat from the composition of testing fields, they conclude that by using a mathematical model such as this urban green space can be finely designed to be ecologically and economically sustainable.
Read More...Estimation of Reproduction Number of Influenza in Greece using SIR Model
In this study, we developed an algorithm to estimate the contact rate and the average infectious period of influenza using a Susceptible, Infected, and Recovered (SIR) epidemic model. The parameters in this model were estimated using data on infected Greek individuals collected from the National Public Health Organization. Our model labeled influenza as an epidemic with a basic reproduction value greater than one.
Read More...Population Forecasting by Population Growth Models based on MATLAB Simulation
In this work, the authors investigate the accuracy with which two different population growth models can predict population growth over time. They apply the Malthusian law or Logistic law to US population from 1951 until 2019. To assess how closely the growth model fits actual population data, a least-squared curve fit was applied and revealed that the Logistic law of population growth resulted in smaller sum of squared residuals. These findings are important for ensuring optimal population growth models are implemented to data as population forecasting affects a country's economic and social structure.
Read More...Significance of Tumor Growth Modeling in the Behavior of Homogeneous Cancer Cell Populations: Are Tumor Growth Models Applicable to Both Heterogeneous and Homogeneous Populations?
This study follows the process of single-cloning and the growth of a homogeneous cell population in a superficial environment over the course of six weeks with the end goal of showing which of five tumor growth models commonly used to predict heterogeneous cancer cell population growth (Exponential, Logistic, Gompertz, Linear, and Bertalanffy) would also best exemplify that of homogeneous cell populations.
Read More...Modeling and optimization of epidemiological control policies through reinforcement learning
Pandemics involve the high transmission of a disease that impacts global and local health and economic patterns. Epidemiological models help propose pandemic control strategies based on non-pharmaceutical interventions such as social distancing, curfews, and lockdowns, reducing the economic impact of these restrictions. In this research, we utilized an epidemiological Susceptible, Exposed, Infected, Recovered, Deceased (SEIRD) model – a compartmental model for virtually simulating a pandemic day by day.
Read More...Comparing model-centric and data-centric approaches to determine the efficiency of data-centric AI
In this study, three models are used to test the hypothesis that data-centric artificial intelligence (AI) will improve the performance of machine learning.
Read More...Using data science along with machine learning to determine the ARIMA model’s ability to adjust to irregularities in the dataset
Auto-Regressive Integrated Moving Average (ARIMA) models are known for their influence and application on time series data. This statistical analysis model uses time series data to depict future trends or values: a key contributor to crime mapping algorithms. However, the models may not function to their true potential when analyzing data with many different patterns. In order to determine the potential of ARIMA models, our research will test the model on irregularities in the data. Our team hypothesizes that the ARIMA model will be able to adapt to the different irregularities in the data that do not correspond to a certain trend or pattern. Using crime theft data and an ARIMA model, we determined the results of the ARIMA model’s forecast and how the accuracy differed on different days with irregularities in crime.
Read More...Statistical models for identifying missing and unclear signs of the Indus script
This study utilizes machine learning models to predict missing and unclear signs from the Indus script, a writing system from an ancient civilization in the Indian subcontinent.
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