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Full-Text Articles in Engineering
Benchmarking Small-Dataset Structure-Activity-Relationship Models For Prediction Of Wnt Signaling Inhibition, Mahtab Kokabi
Benchmarking Small-Dataset Structure-Activity-Relationship Models For Prediction Of Wnt Signaling Inhibition, Mahtab Kokabi
Masters Theses
Quantitative structure-activity relationship (QSAR) models based on machine learning algorithms are powerful tools to expedite drug discovery processes and therapeutics development. Given the cost in acquiring large-sized training datasets, it is useful to examine if QSAR analysis can reasonably predict drug activity with only a small-sized dataset (size < 100) and benchmark these small-dataset QSAR models in application-specific studies. To this end, here we present a systematic benchmarking study on small-dataset QSAR models built for prediction of effective Wnt signaling inhibitors, which are essential to therapeutics development in prevalent human diseases (e.g., cancer). Specifically, we examined a total of 72 two-dimensional (2D) QSAR models based on 4 best-performing algorithms, 6 commonly used molecular fingerprints, and 3 typical fingerprint lengths. We trained these models using a training dataset (56 compounds), benchmarked their performance on 4 figures-of-merit (FOMs), and examined their prediction accuracy using an external validation dataset (14 compounds). Our data show that the model performance is maximized when: 1) molecular fingerprints are selected to provide sufficient, unique, and not overly detailed representations of the chemical structures of drug compounds; 2) algorithms are selected to reduce the number of false predictions due to class imbalance in the dataset; and 3) models are selected to reach balanced performance on all 4 FOMs. These results may provide general guidelines in developing high-performance small-dataset QSAR models for drug activity prediction.
Sundown: Model-Driven Per-Panel Solar Anomaly Detection For Residential Arrays, Menghong Feng
Sundown: Model-Driven Per-Panel Solar Anomaly Detection For Residential Arrays, Menghong Feng
Masters Theses
There has been significant growth in both utility-scale and residential-scale solar installa- tions in recent years, driven by rapid technology improvements and falling prices. Unlike utility-scale solar farms that are professionally managed and maintained, smaller residential- scale installations often lack sensing and instrumentation for performance monitoring and fault detection. As a result, faults may go undetected for long periods of time, resulting in generation and revenue losses for the homeowner. In this thesis, we present SunDown, a sensorless approach designed to detect per-panel faults in residential solar arrays. SunDown does not require any new sensors for its fault detection and …
Less Is More: Beating The Market With Recurrent Reinforcement Learning, Louis Kurt Bernhard Steinmeister
Less Is More: Beating The Market With Recurrent Reinforcement Learning, Louis Kurt Bernhard Steinmeister
Masters Theses
"Multiple recurrent reinforcement learners were implemented to make trading decisions based on real and freely available macro-economic data. The learning algorithm and different reinforcement functions (the Differential Sharpe Ratio, Differential Downside Deviation Ratio and Returns) were revised and the performances were compared while transaction costs were taken into account. (This is important for practical implementations even though many publications ignore this consideration.) It was assumed that the traders make long-short decisions in the S&P500 with complementary 3-month treasury bill investments. Leveraged positions in the S&P500 were disallowed. Notably, the Differential Sharpe Ratio and the Differential Downside Deviation Ratio are risk …