iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

Acceleration of Inverse Molecular Design by Using Predictive Techniques by Jos L. Teunissen (1911856)

“…This study addresses one of the most important drawbacks inherently related to molecular searches in chemical compound space by greedy algorithms such as Best First Search and Genetic Algorithm, i.e., the large computational cost required to optimize one or more quantum-chemical properties. …”

Priority rule-based heuristics for distributed multi-project scheduling considering global resource failures by Xuejun Hu (2003440)

<b>Portable Library for Homomorphic Encrypted Machine Learning on FPGA Accelerated Cloud Cyberinfrastructure</b> by Zhihan Xu (17049357)

“…This project will leverage our novel algorithmic, architectural, and memory optimizations on FPGAs to develop a portable library to enable secure and trustworthy ML inference. …”

Phylogenetic history of genes 5 and 11 in three related genomes. by Geleta Dugassa Barka (9099456)

Enhance Impact of Researchers, Journals and Increase success for more citations by mahdi lotfipanah (6922457)

Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products by Jarrett M. Pelton (18143785)

“…To assess the peptide NP space that is directly accessible to current cell-free technologies, we developed a peptide parsing algorithm that breaks down peptide NPs into building blocks based on ribosomal translation logic. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery by Muzammil Kabier (21028487)

“…The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale design of new bioactive compounds, for screening and prioritizing large molecular libraries, and for repurposing new drugs toward new clinical uses. …”