| OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ... The Journal of Chemical Physics 155 (20), 2021 | 84 | 2021 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 80 | 2023 |
| Temperature and oxygen partial pressure dependencies of the coal-bound nitrogen to NOx conversion in O2/CO2 environments A Panahi, SK Sirumalla, RH West, YA Levendis Combustion and Flame 206, 98-111, 2019 | 42 | 2019 |
| Extensive high-accuracy thermochemistry and group additivity values for halocarbon combustion modeling DS Farina Jr, SK Sirumalla, EJ Mazeau, RH West Industrial & Engineering Chemistry Research 60 (43), 15492-15501, 2021 | 22 | 2021 |
| Nitrogen oxide evolution in oxy-coal combustion SK Sirumalla, A Panahi, A Purohit, A Baugher, YA Levendis, RH West US Eastern States Section of the Combustion Institute, 2018 | 9 | 2018 |
| Assessing impacts of discrepancies in model parameters on autoignition model performance: A case study using butanol SK Sirumalla, MA Mayer, KE Niemeyer, RH West Combustion and Flame 190, 284-292, 2018 | 6 | 2018 |
| Automating the generation of detailed kinetic models for halocarbon combustion with the Reaction Mechanism Generator DS Farina Jr, SK Sirumalla, RH West Proceedings of the Combustion Institute 39 (1), 223-232, 2023 | 4 | 2023 |
| Graph neural networks and high throughput quantum chemistry workflows for detailed kinetic modeling SK Sirumalla Northeastern University, 2021 | 3 | 2021 |
| NeuralPLexer3: Physio-Realistic Biomolecular Complex Structure Prediction with Flow Models Z Qiao, F Ding, T Dresselhaus, MA Rosenfeld, X Han, O Howell, A Iyengar, ... arXiv preprint arXiv:2412.10743, 2024 | 2 | 2024 |
| Multi-modal and multi-task transformer for small molecule drug discovery SK Sirumalla, DS Farina Jr, Z Qiao, DA Di Cesare, FC Farias, ... ICML'24 Workshop ML for Life and Material Science: From Theory to Industry …, 2024 | 2 | 2024 |
| Systems and Methods for Determining Molecular Properties with Atomic-Orbital-Based Features Z Qiao, A Anandkumar, TF Miller, MG Welborn, FR Manby, F Ding, ... US Patent App. 17/332,951, 2022 | | 2022 |
| Graph Neural Networks to Predict Thermochemistry of Halogenated Hydrocarbons for Use in Combustion Modeling: New Data, Methods, and a Cautionary Tale. SK Sirumalla, D Farina, R West 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Automating the Construction of Predictive Kinetic Models for the Combustion of Halogenated Hydrocarbons, with Rmg D Farina, SK Sirumalla, RH West 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Extensive High-Accuracy Thermochemistry and Group Additivity Values for Automated Generation of Halocarbon Combustion Models D Farina Jr, SK Sirumalla, RH West 12th US National Combustion Meeting, 2021 | | 2021 |
| An Automated Job Management Framework for High Fidelity Quantum Chemistry Calculations SK Sirumalla, D Farina, N Harms, RH West 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Autonomous Systems for Experimental and Data-Driven Modeling of Combustion Kinetics SK Sirumalla, N Harms, M Barbet, C LaGrotta, M Burke, K Niemeyer, ... 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Message Passing Attention Networks for Reaction Rate Estimation SK Sirumalla, RH West 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Predicting the Combustion Properties of Hydrofluorocarbon (HFC) Refrigerants Using the Automated Reaction Mechanism Generator (RMG) D Farina, SK Sirumalla, N Harms, RH West 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Transition State Geometry Prediction Using Neural Embeddings of Transition State Graphs SK Sirumalla, N Harms, RH West 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Assessing Discrepancies in Kinetic Parameters and Improving Combustion Models through Metaheuristic Optimization N Harms, SK Sirumalla, RH West 2018 AIChE Annual Meeting, 2018 | | 2018 |
Richard H. WestAssociate Professor of Chemical Engineering, Northeastern Universityایمیل تأیید شده در northeastern.edu