Search NASA⌕ Search

Engineering topics

Nugent, P

Publications and source records attributed to Nugent, P.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SPATIAL GRAPH ATTENTION AND CURIOSITY-DRIVEN POLICY FOR ANTIVIRAL DRUG DISCOVERY

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure - this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Wu, Y↗
DOE OSTI2019

Target of Opportunity Observations of Gravitational Wave Events with LSST

The discovery of the electromagnetic counterparts to the binary neutron star merger GW170817 has opened the era of GW+EM multi-messenger astronomy. Exploiting this breakthrough requires increasing samples to explore the diversity of kilonova behaviour and provide more stringent constraints on the Hubble constant, and tests of fundamental physics. LSST can play a key role in this field in the 2020s, when the gravitational wave detector network is expected to detect higher rates of merger events involving neutron stars ($\sim$10s per year) out to distances of several hundred Mpc. Here we propose comprehensive target-of-opportunity (ToOs) strategies for follow-up of gravitational-wave sources that will make LSST the premiere machine for discovery and early characterization for neutron star mergers and other gravitational-wave sources.

Margutti, R↗
DOE OSTI2017

Parallel variable selection for effective performance prediction

Large data analysis problems often involve a large number of variables, and the corresponding analysis algorithms may examine all variable combinations to find the optimal solution. For example, to model the time required to complete a scientific workflow, we need to consider the impact of dozens of parameters. To reduce the model building time and reduce the likelihood of overfitting, we look to variable selection methods to identify the critical variables for the performance model. In this work, we create a combination of variable selection and performance prediction methods that is as effective as the exhaustive search approach when the exhaustive search could be completed in a reasonable amount of time. To handle the cases where the exhaustive search is too time consuming, we develop the parallelized variable selection algorithm. Additionally, we develop a parallel grouping mechanism that further reduces the variable selection time by 70%.As a case study, we exercise the variable selection technique with the performance measurement data from the Palomar Transient Factory (PTF) workflow. The application scientists have determined that about 50 variables and parameters are important to the performance of the workflows. Our tests show that the Sequential Backward Selection algorithm is able to approximate the optimal subset relatively quickly. By reducing the number of variables used to build the model from 50 to 4, we are able to maintain the prediction quality while reducing the model building time by a factor of 6. Using the parallelization and grouping techniques we developed in this work, the variable selection process was reduced from over 18 hours to 15 minutes while ending up with the same variable subset.

Wang, J↗