Publications

2024

  • Kirby P. Hobbs, Amanda D. French, Kali M. Melby, Eric J. Bylaska, Khadouja Harouaka, Richard M Cox, Isaac J. Arnquist, and Chelsie L. Beck Analytical Chemistry 2024 96 (15), 5807-5814 DOI: 10.1021/acs.analchem.3c04774

  • Hoshin Kim, Brittney L. Gorman, Michael J. Taylor, Christopher R. Anderton; Atomistic simulations for investigation of substrate and salt effects on lipid in-source fragmentation in secondary ion mass spectrometry: A follow-up study. Biointerphases 1 January 2024; 19 (1): 011003. https://doi.org/10.1116/6.0003281 

    journal cover

  • Amanda D. French, Kali M. Melby, Kirby Hobbs, Richard M. Cox, Greg Eiden, Eric W. Hoppe, Isaac J. Arnquist, Khadouja Harouaka "The importance of ion kinetic energy for interference removal in ICP-MS/MS".Talanta,2024,125799, ISSN 0039-9140, https://doi.org/10.1016/j.talanta.2024.125799.

2023

  • Dylan Ross, Aivett Bilbao, Joon-Yong Lee, and Xueyun Zheng "mzapy: An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format" Analytical Chemistry 2023 95 (25), 9428-9431 DOI: 10.1021/acs.analchem.3c01653

  • Damon T. Leach, Kelly G. Stratton, Jan Irvahn, Rachel Richardson, Bobbie-Jo M. Webb-Robertson, and Lisa M. Bramer "malbacR: A Package for Standardized Implementation of Batch Correction Methods for Omics Data". Analytical Chemistry 2023 95 (33), 12195-12199 DOI: 10.1021/acs.analchem.3c01289

  • Ewing, Robert G., Garret L. Hart, Megan K. Nims, Shannon E. Murphy, Samantha I. Johnson, Jaehun Chun, Elizabeth H. Denis.
    "Reducing ion diffusion at atmospheric pressure through intermingled positive and negative ions". International Journal of Mass Spectrometry 492, 117115. https://doi.org/10.1016/j.ijms.2023.117115.

  • Ross, Dylan H., Jian Guo, Aivett Bilbao, Tao Huan, Richard D. Smith, and Xueyun Zheng. 2023. "Evaluating Software Tools for Lipid Identification from Ion Mobility Spectrometry–Mass Spectrometry Lipidomics Data" Molecules 28, no. 8: 3483. https://doi.org/10.3390/molecules28083483

  • Black, G., Lowe, C., Anumol, T. et al. "Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool". Anal Bioanal Chem 415, 35–44 (2023). https://doi.org/10.1007/s00216-022-04434-4

  • David J. Degnan, Lisa M. Bramer, Javier E. Flores, Vanessa L. Paurus, Yuri E. Corilo, and Chaevien S. Clendinen "Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification" Analytical Chemistry 2023 95 (19), 7536-7544 DOI: 10.1021/acs.analchem.2c05783

  • Flores, Javier E., Lisa M. Bramer, David J. Degnan, Vanessa L. Paurus, Yuri E. Corilo, and Chaevien S. Clendinen "Gaussian Mixture Modeling Extensions for Improved False Discovery Rate Estimation in GC–MS Metabolomics" Journal of the American Society for Mass Spectrometry 2023 34 (6), 1096-1104 DOI: 10.1021/jasms.3c00039

  • Ross, D.H., Lee, JY., Bilbao, A. et al. "LipidOz enables automated elucidation of lipid carbon–carbon double bond positions from ozone-induced dissociation mass spectrometry data". Commun Chem 6, 74 (2023). https://doi.org/10.1038/s42004-023-00867-9
  • Bilbao A, Ross DH, Lee JY, Donor MT, Williams SM, Zhu Y, Ibrahim YM, Smith RD, Zheng X. "MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry". J Proteome Res. 2023 Feb 3;22(2):508-513. doi: 10.1021/acs.jproteome.2c00313. 
  • Metz, Thomas O., Joshua N. Adkins, Peter B. Armentrout, Patrick Chain, Fanny Chu, Courtney D. Corley, John R. Cort et al. "Decoding the Molecular Universe--Workshop Report." arXiv preprint arXiv:2311.11437 (2023).https://doi.org/10.48550/arXiv.2311.11437
  • Hollerbach A.L., Y.M. Ibrahim, V. Meras, R.V. Norheim, A.P. Huntley, G.A. Anderson, and T.O. Metz, et al. 2023. "A Dual-Gated Structures for Lossless Ion Manipulations Ion Mobility Orbitrap Mass Spectrometry Platform for Combined Ultra-High Resolution Molecular Analysis." Analytical Chemistry. https://doi.org/10.1021/acs.analchem.3c00881
  • Harrilal C.P., V. Garimella, J. Chun, N. Devanathan, X. Zheng, Y.M. Ibrahim, and C. Larriba-Andaluz, et al. 2023. "Ultra-High-Precision Prediction of Ion Mobility Dependence on Ion Mass Distribution and Translational to Rotational Energy Transfer." Journal of Physical Chemistry A 127, no. 25:5458-5469. https://doi.org/10.1021/acs.jpca.3c01264
  • Overstreet R.E., E. King, J.H. Nguyen, and D.K. Ciesielski. 2023. "QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction." Preprint on bioRxiv. https://doi.org/10.1101/2023.01.16.524269 
  • Vandergrift G.W., K. Zemaitis, D. Velickovic, J.K. Lukowski, L. Pasa-Tolic, C.R. Anderton, and W.R. Kew. 2023. "Experimental Assessment of Mammalian Lipidome Complexity Using Multimodal 21T FTICR Mass Spectrometry Imaging." Analytical Chemistry. https://doi.org/10.1021/acs.analchem.3c00518
  • Taylor M.J., H. Kim, W.R. Kew, A. Andersen, A. Bhattacharjee, M.H. Engelhard, and C.R. Anderton. 2023. "Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in Secondary Ion Mass Spectrometry." Biointerphases 18, no. 1:Art. No. 011003. DOI: 10.1116/6.0002298
  • Vandergrift G.W., J.K. Lukowski, K. Zemaitis, M.J. Taylor, T. Alexandrov, J.G. Eder, and H.M. Olson, et al. 2023. "Are phosphatidic acids ubiquitous in mammalian tissues or overemphasized in mass spectrometry imaging applications?." Analysis & Sensing. https://doi.org/10.1002/anse.202200112
  • Amanda D. French, Kali M. Melby, Richard M Cox, Eric Bylaska, Gregory C. Eiden, Eric W. Hoppe, Isaac J. Arnquist, Khadouja Harouaka,Utilizing metal cation reactions with carbonyl sulfide to remove isobaric interferences in tandem inductively coupled plasma mass spectrometry analyses. Spectrochimica Acta Part B: Atomic Spectroscopy. Volume 207,2023. https://doi.org/10.1016/j.sab.2023.106754 

2022

  • Giberson, Cameron, Rajesh K. Singh, Jaehun Chun, Adam P. Huntley, Jason Zhong, Yehia M. Ibrahim, Gregory K. Schenter, Joon-Yong Lee, and Sandilya VB Garimella "SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry" Journal of the American Society for Mass Spectrometry 2022 33 (8), 1453-1457 DOI: 10.1021/jasms.1c00301
  • King, E., R. E. Overstreet, J. H. Nguyen, and D. K. Ciesielski. 2022. “Augmentation of MS/MS Libraries with Spectral Interpolation for Improved Identification.” Journal of Chemical Information and Modeling 62(16):3724-3733. PNNL-SA-173200. doi:10.1021/acs.jcim.2c00620  
  • Hollerbach, A. L., Y. M. Ibrahim, R. V. Norheim, T. O. Metz, and R. G. Ewing. 2022. “Focusing Ions at Atmospheric Pressure Using Nonlinear DC Voltage Sequences Applied to a Stacked Ring Ion Guide.” International Journal of Mass Spectrometry 482:116948, PNNL-SA-175588. doi:10.1016/j.ijms.2022.116948
  • Harouaka, K., K. M. Melby, E. J. Bylaska, R. M. Cox, G. C. Eiden, A. D. French, and E. W. Hoppe, et al. 2022. “Gas-phase ion-molecule interactions in a collision reaction cell with ICP-MS: Investigations with CO2 as the reaction gas.” Geostandards and Geoanalytical Research 67(3):387-399. doi:10.1111/ggr.1242921  

2021

  • Blumer, M. R., C. H. Chang, E. Brayfindley, J. Nunez, S. M. Colby, R. S. Renslow, and T. O. Metz. 2021. “Mass Spectrometry Adduct Calculator.” Journal of Cheminformatics and Modeling 61(12):12:5721–5725. doi:10.1021/acs.jcim.1c00579
  • Schultz, K., J. S. M. Colby, Y. Yesiltepe, J. Nunez, M. Y. McGrady, and R. S. Renslow. 2021. “Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists.” Physical Chemistry Chemical Physics 23(2):1197-1214. doi:10.1039/D0CP03620J
  • Cox, R. M., K. Harouaka, M. Citir, and P. B. Armentrout. 2021. “Activation of CO2 by An+ (An+ = Th+, U+, Pu+, and Am+) as Studied by Guided Ion Beam and Triple Quadrupole Mass Spectrometry.” Inorganic Chemistry 61(21):8168–8181. doi:10.1021/acs.inorgchem.2c00447
  • Johnson, S., M. D. Baer, and S. Raugei. 2021. "Protonation of Serine In Gas, Condensed and Microsolvated States In Aqueous Solution." Journal of Physical Chemistry A 126(1):44-52. doi:10.1021/acs.jpca.1c08795
  • Harrilal, C. P., V. D. Gandhi, G. Nagy, X. Chen, M. G. Buchanan, R. Wojcik, and C. R. Conant, et al. 2021. “Measurement and Theory of Gas Phase Ion Mobility Shifts Resulting from Isotopomer Mass Distribution Changes.” Analytical Chemistry 93(45):14966–14975. doi:10.1021/acs.analchem.1c01736

2020

  • Harouaka, K., C. J. Allen, E. J. Bylaska, G. C. Eiden, M. di Vacri, R. M. Cox, and E. W. Hoppe, et al. 2020. “Gas phase ion-molecule interactions in a collision reaction cell with QQQ-ICP-MS: Investigations with N2O as the reaction gas.” Spectrochimica Acta. Part B, Atomic Spectroscopy 186:106309. doi:10.1016/j.sab.2021.106309

Oral Presentations

2024

  • Metz T.O. "Measuring the molecules of life: why it is so important, and why we’re not very good at it." Presented by T.O. Metz at DOE BER Biological Systems Science Division Annual PI Meeting, Bethesda, Maryland. PNNL-SA-196891.
  • Johnson S. "Multiscale Computational Modeling of Evaporation and Reactivity in Acetonitrile-Water-Amino Acid Droplets For Electrospray Ionization." Presented by S. Johnson at ACS 2024, New Orleans, Louisiana. PNNL-SA-196035.
  • Ciesielski D.K. "Targeted Prediction of MS/MS spectra." Presented by D.K. Ciesielski at ACS 2024, New Orleans, Louisiana. PNNL-SA-196074.
  • Colby S.M. "Molecular Vision: Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification." Presented by S.M. Colby at ACS 2024, New Orleans, Louisiana. PNNL-SA-196073.
  • Metz T.O. "Progress in Mass Spectrometry: Unambiguous Identification for Small Molecules." Presented by T.O. Metz at ACS 2024, New Orleans, Louisiana. PNNL-SA-195944.
  • Harrilal C.P. "Towards Leveraging Gas-Phase Infrared Spectra of Cryocooled Ion for the Unambiguous Identification of Small Molecules." Presented by C.P. Harrilal at ACS 2024, New Orleans, Louisiana. PNNL-SA-196028.
  • Hollerbach A.L. "Reference-free identification of emerging fentanyl analogs using structures for lossless ion manipulations (SLIM) ion mobility Orbitrap mass spectrometry." Presented by A.L. Hollerbach at ACS 2024, New Orleans, Louisiana. PNNL-SA-195822.
  • Metz T.O. "Advancing tools and methods for reference-free compound identification." Presented by T.O. Metz at Best Practices for Non-Target Analysis (BP4NTA), Virtual, Washington. PNNL-SA-193960.

2023

  • Harrilal C.P., V. Garimella, J. Chun, Y.M. Ibrahim, C. Larriba-Andaluz, G.K. Schenter, and R.D. Smith. 06/06/2023. "Predicting Collisional Cross Section at Ultra-High Precision Using Comprehensive Physics and Translational-Rotational Energy Partitioning." Abstract submitted to ASMS 2023, Houston, Texas. PNNL-SA-181495.
  • Metz T.O. 10/25/2023. "Multi-dimensional measurements + comprehensive computational predictions for reference-free identification of existing and emerging fentanyl analogs." Presented by T.O. Metz at MANA 2023, Columbia, Missouri. PNNL-SA-191606.

2022

  • Rishko, W., R. R. Somni, D. E. Davis, M. D. Baer, S. Raugei, and S. Johnson. 08/23/2022. “Protonation of aliphatic amino acids in gas, condensed, and microsolvated states in aqueous solutions.” Presented by W. Rishko at ACS Fall 2022, Chicago, Illinois. PNNL-SA-176995.
  • Leach D.T., K.G. Stratton, L.M. Bramer, and J. Irvahn. 08/11/2022. "Comparing Batch Effect Correction Methods for Multi-omics Data." Presented by D.T. Leach at PoGO Symposium, Online Conference, Washington. PNNL-SA-176387.
  • Bramer L.M., K.G. Stratton, D.T. Leach, and J. Irvahn. 08/11/2022. "Domain Aware Batch Effect Quantification and Correction for Small Molecules." Washington Dc, District Of Columbia. PNNL-SA-176397.
  • Johnson, S., W. Rishko, R. R. Somni, D. E. Davis, M. D. Baer, and S. Raugei. 08/10/2022. “Quantum Chemistry-Based Predictive Approaches for Ionization and Fragmentation.” Presented by S. Johnson at Gordon Conference, Lucca, Italy. PNNL-SA-176287.
  • Ewing, R. G., E. H. Denis, G. L. Hart, M. K. Nims, A. Bautista, V. Garimella, and S. Johnson. 06/28/2022. “Intermingled Positive and Negative ions in Ambient Ionization for Increased Sensitivity.”Presented by R.G. Ewing at ISIMS 2022 Conference, Memphis, Tennessee.
  • Johnson, S. 06/07/2022. “Computational Modeling of Amino-Acid-Water Microsolvated Clusters Occurring in Soft Ionization Processes.” Presented by S. Johnson at ASMS 2022, Minneapolis, Minnesota. PNNL-SA-173812.
  • Ross, D. H., J. Lee, A. Bilbao Pena, G. M. Fujimoto, D. J. Orton, B. Kaiser, and Y. M. Ibrahim, et al. 06/07/2022. “LipidOz: a Tool for Automated Elucidation of Lipid Double Bond Positions from Ozone-Induced Dissociation-Ion Mobility-Mass Spectrometry Dat.” Presented by D. H. Ross at ASMS 2022, Minneapolis, Minnesota. PNNL-SA-173921.
  • Bilbao Pena, A., C. Broeckling, S. M. Colby, C. A. Joslyn, A. Lin, T. O. Metz, and E. Purvine, et al. 06/07/2022. “Introducing molecular hypernetworks for exploration of multi-dimensional metabolomics data.” Presented by M. R. Shapiro at ASMS 2022, Minneapolis, Minnesota. PNNL-SA-173695.
  • Bramer, L. M., J. E. Flores, D. J. Degnan, Y. Eberlim de Corilo, and C. S. Clendinen. 06/06/2022. “Statistical Mixture Modeling Extensions for Improved FDR Estimation of GC/MS Metabolomics Identifications.” Abstract submitted to American Society for Mass Spectrometry 2022, Minneapolis, Minnesota. PNNL-SA-170073.
  • Bilbao Pena, A., C. D. Broeckling, S. M. Colby, C. A. Joslyn, A. Lin, T. O. Metz, and E. Purvine, et al. 05/23/2022. "Introducing Molecular Hypernetworks for Exploration of Multi-dimensional Metabolomics Data." Presented by C. A. Joslyn at NonTarget 2022, Durham, North Carolina. PNNL-SA-173370.
  • Overstreet, R. E. 05/23/2022. “QC Annotated Graphical Networks for MS Prediction.” Presented by R. E. Overstreet at SETAC NonTarget 2022, Durham, North Carolina. PNNL-SA-173429.

2021

  • Schultz, K. J., J. Nunez, J. H. Nguyen, S. M. Colby, and B. J. Killinger. 12/18/2021. “Harnessing Big Data for New Insight into Druggable Space.” Presented by K. J. Schultz at Pacifichem 2021, Virtual, United States. PNNL-SA-169136.
  • Johnson, S., M. Baer, and S. Raugei. December 2021. Using computation to probe microsolvated phases during soft ionization processes in mass spectrometry. (Oral presentation, PacifiChem)
  • Colby, S. M., B. J. Killinger, R. S. Renslow, and K. J. Schultz. 11/30/2021. “DarkChem.” Presented by B. J. Killinger at BP4NTA (Benchmarking and Publications for Non-Targeted Analysis November Meeting, Virtual, Washington. PNNL-SA-168687.
  • Clendinen, C. S., L. M. Bramer, D. J. Degnan, Y. Eberlim de Corilo, A. M. Thompson, V. L. Paurus, and I. K. Attah. 11/02/2021. “Machine Learning Improves Identification of Small Molecules in GC-MS Datasets by Providing Better Spectral Similarity and Retention Index Scores.” Abstract submitted to American Society for Mass Spectrometry, Philadelphia, Pennsylvania. PNNL-SA-163739.
  • Johnson, S., M. D. Baer, and S. Raugei. 09/16/2021. “Using Computation to Probe Microsolvated Phases During Soft Ionization Processes in Mass Spectrometry.” Abstract submitted to American Chemical Society Abstract Fall 2021, Virtual, Washington. PNNL-SA-166859.
  • Harouaka, K., K. M. Melby, C. J. Allen, A. D. French, E. J. Bylaska, R. M. Cox, and G. C. Eiden, et al. 07/06/2021. “Reaction Roulette: Utilizing Elemental MS/MS for the Fundamental Characterization of Gas Phase Ion-Molecule Interactions.” Presented by K. Harouaka at Goldschmidt 2021, Virtual, Washington. PNNL-SA-163575.
  • Johnson, S. 03/19/2021. “A Virtual Laboratory: Using Computation to ‘See’ What Cannot Be Seen." Presented by S. Johnson at Augustana University, Online Conference.
  • Bramer, L. M., D. J. Degnan, Y. E. Corilo, A. M. Thompson, V. L. Paurus, I. K. Attah, and C. S. Clendinen. 01/27/2021. “Improving Scoring Methods for Small Molecule Identification in GC-MS Data using Machine Learning.” Presented by L. M. Bramer at Genomics in Action 2021, Online Conference United States. PNNL-SA-159481.

2020

  • Bramer, L. M., C. S. Clendinen, Y. Eberlim de Corilo, D. J. Degnan, and A. M. Thompson. 09/15/2020. “Retention Index and Spectral Similarity Variation in GC-MS Measurements.” Metabolomics Association of North America 2020 Conference Virtual, United States. PNNL-SA-156283.
  • Harouaka, K., E. W. Hoppe, and I. J. Arnquist. 06/22/2020. “Novel method for measuring ultra-trace levels of U and Th in Au, Pt, Ir, and W matrices using QQQ-ICP-MS and an O2 reaction gas.” Abstract submitted to Goldschmidt 2020, Honolulu, Hawaii. PNNL-SA-151298.

Poster Presentations

2023

  • Garimella V., E.H. Denis, C.M. Giberson, A. Bautista, R.K. Singh, G.K. Schenter, J. Chun, and R.G. Ewing. 06/06/2023. "Simulator for Eulerian and Lagrangian Ion Trajectories (SimELIT) and its Utility in Studying Ion Manipulations Across Pressure Scales." Presented by V. Garimella at ASMS 2023, Houston, Texas.
  • Chang C.H., S.M. Colby, S. Tian, D.H. Ross, E. Oler, F. Wang, and A. Anjum, et al. 10/24/2023. "Probability-Based Identification Toward Reference-Free Metabolomics." Presented by C.H. Chang at MANA 2023, Columbia, Missouri. PNNL-SA-191452.

2022

  • Lukowski, J. K., G. W. Vandergrift, M. J. Taylor, J. E. Kyle, T. Alexandrov, and C. R. Anderton. 06/05/2022. “Are phosphatidic acids ubiquitous in mammalian tissues or are they a common artifact in some mass spectrometry imaging approaches?” Abstract submitted to ASMS 2022, Minneapolis, Minnesota. PNNL-SA-170978.
  • Bade J.L., Y.M. Ibrahim, C.P. Harrilal, S.M. Colby, A.M. Jystad, P.S. Rice, and S. Raugei. 09/16/2022. "Multi-dimensional molecular identification and prediction using IR-IMS-MS and quantum chemistry." Presented by J.L. Bade at Metabolomics Association of North America Conference 2022, Edmonton, Canada. PNNL-SA-177429.

2021

  • Clendinen, C. S., L. M. Bramer, D. J. Degnan, V. L. Paurus, J. E. Flores, A. M. Thompson, and Y. Eberlim de Corilo, et al. 11/03/2021. “Machine Learning Improves Identification of Small Molecules in GC-MS Datasets by Providing Better Spectral Similarity and Retention Index Scores.” Presented by C. S. Clendinen at ASMS 2021, Virtual, Washington. PNNL-SA-167986.
  • Zheng, X., J. Lee, A. Bilbao Pena, B. L. Poad, S. J. Blanksby, E. S. Baker, and Y. M. Ibrahim, et al. 11/03/2021. “Lipid Isomer Separation and C=C Double Bond Localization Using Ozone-Induced Dissociation and Ion Mobility Spectrometry.” Presented by X. Zheng at ASMS 2021, Virtual, Washington. PNNL-SA-167902.
  • Zheng, X., J. Lee, and A. Bilbao Pena. 10/26/2021. “Lipid Isomer Separation and C=C Double Bond Localization Using Ozone-Induced Dissociation and Ion Mobility Spectrometry.” Presented by X. Zheng at MANA 2021, Virtual, Washington. PNNL-SA-167869.
  • Johnson, S., W. Rishko, R. R. Somni, M. D. Baer, and S. Raugei. 10/19/2021. “Using Computation to Probe Microsolvated Phases during Soft Ionization Processes in Mass Spectrometry.” Presented by S. Johnson at MANA 2021 – Virtual – 10/18-21/2021, Virtual, United States. PNNL-SA-167614.
  • Andersen, A. and E. Apra. 10/19/2021. “Predicting ion fragmentation pathways for ‘soft’ ionization mass spectrometry using hyperdynamics methods.” Presented by A. Andersen at MANA 2021, Online Conference, Ohio. PNNL-SA-167586.
  • Taylor, M. J., W. R. Kew, A. Andersen, and C. R. Anderton. 10/19/2021. “Understanding the role of the substrate on laser desorption ionization and primary ion beam analysis of lipids through molecular modeling.” Presented by M. J. Taylor at Metabolomics Association of North America, Virtual, Washington. PNNL-SA-167631.
  • Andersen A., and E. Apra. 10/19/2021. "Predicting ion fragmentation pathways for “soft” ionization mass spectrometry using hyperdynamics methods." Presented by A. Andersen at MANA 2021, Online Conference, Ohio. PNNL-SA-167586.

2020

  • Harouaka, K., C. J. Allen, E. J. Bylaska, G. C. Eiden, M. di Vacri, E. W. Hoppe, and I. J. Arnquist. 12/14/2020. “Gas phase ion-molecule interactions in a collision reaction cell with QQQ-ICP-MS: Investigations with N2O as the reaction gas.” Poster at AGU. PNNL-SA-158582.
  • Schultz, K. J., S. M. Colby, Y. Yesiltepe, J. Nunez, M. Y. McGrady, and R. S. Renslow. 02/25/2020. “Deep Learning-Generated Potential NMDA Receptor Antagonists Using a Variational Autoencoder.” Presented by K. J. Schultz at AI Powered Drug Discovery and Manufacturing, Boston, Massachusetts. PNNL-SA-151738.