HIGHLIGHT: Strengthened the company AI intellectual property portfolio by initiating, developing, and filing two patent applications on novel algorithms for network architecture search and a provisional patent application on novel methods for controlling video generation with GANs. Wrote a DOE grant proposal focused on implementing the proposed ideas.KEYWORDS: AWS Machine Learning Specialization certification; artificial intelligence, deep learning, artificial neural network, model development, evaluation, deployment, parameter tuning, computer vision, transfer learning, data generation, latent space, network architecture search, genetic algorithms, CNN, RNN, GAN, autoencoder, Pytorch, Tensorflow, Keras, ONNX, OpenCV, PIL, Jupyter notebook, Pycharm, NVIDIA DGX, Lambda Labs, high-performance computing, GPU computing, edge computing; AWS cloud, in-house cloud; high-impact research publications.

HIGHLIGHT: Led a project on developing and optimizing novel QSAR models based on custom similarity metrics designed to maximize model accuracy when training data are limited. Consistently outperformed the state-of-the-art CERAPP consensus model (built on top of 48 individual QSAR models from 19 laboratories around the globe) in balanced accuracy and ROC AUC for estrogen receptor antagonist activity predictions. Consistently received “A” customer satisfaction scores.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, data science, machine learning, molecular simulations, computational biochemistry, cheminformatics, bioinformatics, high performance computing, algorithms, software development, large-scale data mining, retrieval, and storage, high-throughput data flows, data curation, visualization, design, development, validation, evaluation, tuning, profiling, machine learning models, structural modeling, docking, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, ligand-protein interactions, signal transduction, allosteric modulation, biased agonism, ligand design, molecular machines, biological redox reactions, QSAR/QSPR modeling, chemical structure space, molecular similarity metrics, structure-activity landscapes, virtual screening, sequence alignment, supercomputers, large-scale Linux clusters, GPU computing, Linux, Mac OS, Windows, Python, Perl, R, C++, C, Java, HTML, shell scripts, MySQL, PostgreSQL, SPARQL, Eclipse, Visual Studio, MySQL Workbench, Git, Maven, Agile development, NumPy, SciPy, scikit-learn, pandas, TensorFlow, Keras, team leading, project management, mathematics, theoretical physics, chemistry, molecular biology, systems biology, pharmacology, toxicology, high-impact research publications.

HIGHLIGHT: Initiated a project on developing novel QSAR machine learning models based on custom similarity metrics. Benchmarked the developed algorithms against the baselines. Consistently received “A” customer satisfaction scores.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, data science, machine learning, molecular simulations, computational biochemistry, cheminformatics, bioinformatics, high performance computing, algorithms, software development, large-scale data mining, retrieval, and storage, high-throughput data flows, data curation, visualization, design, development, validation, evaluation, tuning, profiling, machine learning models, structural modeling, docking, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, ligand-protein interactions, signal transduction, allosteric modulation, biased agonism, ligand design, molecular machines, biological redox reactions, QSAR/QSPR modeling, chemical structure space, molecular similarity metrics, structure-activity landscapes, virtual screening, sequence alignment, supercomputers, large-scale Linux clusters, GPU computing, Linux, Mac OS, Windows, Python, Perl, R, C++, C, Java, HTML, shell scripts, MySQL, PostgreSQL, SPARQL, Eclipse, Visual Studio, MySQL Workbench, Git, Maven, Agile development, NumPy, SciPy, scikit-learn, pandas, TensorFlow, Keras, team leading, project management, mathematics, theoretical physics, chemistry, molecular biology, systems biology, pharmacology, toxicology, high-impact research publications.

HIGHLIGHT: Designed and prototyped in Python conventional machine learning models (SVM, RF, kNN) and deep learning models (CNN) for evaluating the connection between chemical structures and their biological activities. Obtained over 180,000 estimates of human estrogen receptor activity.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, data science, machine learning, molecular simulations, computational biochemistry, cheminformatics, bioinformatics, high performance computing, algorithms, software development, large-scale data mining, retrieval, and storage, high-throughput data flows, data curation, visualization, design, development, validation, evaluation, tuning, profiling, machine learning models, structural modeling, docking, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, ligand-protein interactions, signal transduction, allosteric modulation, biased agonism, ligand design, molecular machines, biological redox reactions, QSAR/QSPR modeling, chemical structure space, molecular similarity metrics, structure-activity landscapes, virtual screening, sequence alignment, supercomputers, large-scale Linux clusters, Linux, Mac OS, Windows, Python, Perl, R, C++, C, Java, HTML, shell scripts, MySQL, PostgreSQL, SPARQL, Eclipse, Visual Studio, MySQL Workbench, Git, Maven, Agile development, NumPy, SciPy, scikit-learn, pandas, TensorFlow, Keras, team leading, project management, mathematics, theoretical physics, chemistry, molecular biology, systems biology, pharmacology, toxicology, high-impact research publications.

HIGHLIGHT: Proposed and developed a novel mechanical model of signal transduction in protein receptors. Identified 4 specific structural motions that mediate signaling, confirmed known allosteric sites, and predicted 4 new prospective allosteric sites in bovine rhodopsin and human beta_2 adrenergic receptor.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, molecular simulations, computational biochemistry, high performance computing, algorithms, software development, data curation, visualization, design, development, validation, evaluation, tuning, profiling, structural modeling, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, ligand-protein interactions, signal transduction, allosteric modulation, biased agonism, molecular machines, biological redox reactions, large-scale Linux clusters, Linux, Perl, C++, C, HTML, shell scripts, mathematics, theoretical physics, chemistry, molecular biology, high-impact research publications.

HIGHLIGHT: Built the first all-atom structural model of the F0 ATPase proton pump using NMR and X-ray data. Identified structural changes suggested to mediate specific proton transfer steps using molecular dynamics and stochastic modeling.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, molecular simulations, computational biochemistry, high performance computing, algorithms, software development, data curation, visualization, design, development, validation, evaluation, tuning, profiling, structural modeling, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, molecular machines, biological redox reactions, supercomputers, large-scale Linux clusters, GPU computing, Linux, Perl, C++, C, HTML, shell scripts, mathematics, theoretical physics, chemistry, molecular biology, high-impact research publications.

HIGHLIGHT: Quantitatively described the influence of protein dynamics on electronic coupling in redox proteins. For the first time, demonstrated that protein dynamics may accelerate electron transfer rates in the photosynthetic reaction center (R. sphaeroides) by more than 10,000 times.KEYWORDS: Theory, modeling, computer simulations, analysis, complex systems, molecular simulations, algorithms, software development, visualization, design, development, validation, evaluation, tuning, profiling, structural modeling, molecular dynamics, trajectory analysis, statistics, electronic structure calculations, biological redox reactions, Linux, Perl, C, HTML, shell scripts, mathematics, theoretical physics, chemistry, molecular biology, high-impact research publications.