| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5972 | 2021 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 595 | 2023 |
| ReaxFF/AMBER—a framework for hybrid reactive/nonreactive force field molecular dynamics simulations A Rahnamoun, MC Kaymak, M Manathunga, AW Götz, ACT Van Duin, ... Journal of chemical theory and computation 16 (12), 7645-7654, 2020 | 29 | 2020 |
| JAX-ReaxFF: a gradient-based framework for fast optimization of reactive force fields MC Kaymak, A Rahnamoun, KA O’Hearn, ACT Van Duin, KM Merz Jr, ... Journal of Chemical Theory and Computation 18 (9), 5181-5194, 2022 | 27 | 2022 |
| A polarizable cationic dummy metal ion model A Rahnamoun, KA O’Hearn, MC Kaymak, Z Li, KM Merz Jr, HM Aktulga The Journal of Physical Chemistry Letters 13 (23), 5334-5340, 2022 | 11 | 2022 |
| End-to-end differentiable reactive molecular dynamics simulations using jax MC Kaymak, SS Schoenholz, ED Cubuk, KA O’Hearn, KM Merz Jr, ... International Conference on High Performance Computing, 202-219, 2023 | 3 | 2023 |
| Robust Adversarial Defense by Tensor Factorization M Bhattarai, MC Kaymak, R Barron, B Nebgen, K Rasmussen, ... 2023 International Conference on Machine Learning and Applications (ICMLA …, 2023 | 1 | 2023 |
| Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential CH Li, MC Kaymak, M Kulichenko, N Lubbers, B Nebgen, S Tretiak, ... | | 2025 |
| Defense of Supervised and Unsupervised Machine Learning Models M Bhattarai, MC Kaymak, RC Barron, BT Nebgen, KO Rasmussen, ... Los Alamos National Laboratory (LANL), Los Alamos, NM (United States), 2023 | | 2023 |
| AdversarialTensors M Bhattarai, B Alexandrov, K Rasmussen, B Nebgen, M Kaymak Los Alamos National Laboratory (LANL), Los Alamos, NM (United States), 2023 | | 2023 |
| Improving the Fidelity and Usability of Molecular Models Through Hybridization and Machine Learning Techniques MÇ Kaymak Michigan State University, 2023 | | 2023 |
| Data Analysis for Atomic Shapes in Nuclear Science MC Kaymak, HM Aktulga, R Fox, SN Liddick Computational Science–ICCS 2019: 19th International Conference, Faro …, 2019 | | 2019 |
| Supporting Information A Polarizable Cationic Dummy Metal Ion Model A Rahnamoun, KA O'Hearn, MC Kaymak, Z Li, KM Merz Jr, HM Aktulga | | |
