Publications

The most up-to-date information on my publications is available on Google Scholar or arXiv.

Chennakesavalu, Shriram, Manikandan, Sreekanth K., Hu, Frank, Rotskoff, Grant M. (2024). Adaptive Nonequilibrium Design of Actin-Based Metamaterials: Fundamental and Practical Limits of Control. Proceedings of the National Academy of Sciences.

PDF doi arXiv

Liu, Kangxin, Rotskoff, Grant M., Vanden-Eijnden, Eric, Hocky, Glen M. (2024). Computing Equilibrium Free Energies through a Nonequilibrium Quench. The Journal of Chemical Physics.

PDF doi

Ren, Yinuo, Lu, Yiping, Ying, Lexing, Rotskoff, Grant M. (2023). Statistical Spatially Inhomogeneous Diffusion Inference.

PDF doi arXiv

Chennakesavalu, Shriram, Rotskoff, Grant M. (2023). Data Efficient Protein Backmapping with Backbone-to-Side Chain Transformers.

PDF doi arXiv

Batton, Clay H., Rotskoff, Grant M. (2023). Microscopic Origin of Tunable Assembly Forces in Chiral Active Environments.

PDF doi arXiv

Chennakesavalu, Shriram, Rotskoff, Grant M. (2023). Unified, Geometric Framework for Nonequilibrium Protocol Optimization. Physical Review Letters.

PDF doi

Chennakesavalu, Shriram, Toomer, David J., Rotskoff, Grant M. (2023). Ensuring Thermodynamic Consistency with Invertible Coarse-Graining. The Journal of Chemical Physics.

PDF doi

Bowman, Gregory R., Cox, Stephen J., Dellago, Christoph, DuBay, Kateri H., Eaves, Joel D., Fletcher, Daniel A., Frechette, Layne B., Grünwald, Michael, Klymko, Katherine, Ku, JiYeon, Omar, Ahmad K., Rabani, Eran, Reichman, David R., Rogers, Julia R., Rosnik, Andreana M., Rotskoff, Grant M., Schneider, Anna R., Schwierz, Nadine, Sivak, David A., Vaikuntanathan, Suriyanarayanan, Whitelam, Stephen, Widmer-Cooper, Asaph (2023). Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory. Annual Review of Physical Chemistry.

PDF doi

Yan, Jiawei, Rotskoff, Grant M. (2022). Physics-Informed Graph Neural Networks Enhance Scalability of Variational Nonequilibrium Optimal Control. The Journal of Chemical Physics.

PDF doi

Rotskoff, Grant M., Mitchell, Andrew R., Vanden-Eijnden, Eric (2022). Active Importance Sampling for Variational Objectives Dominated by Rare Events: Consequences for Optimization and Generalization.

PDF

Gabrié, Marylou, Rotskoff, Grant M., Vanden-Eijnden, Eric (2022). Adaptive Monte Carlo Augmented with Normalizing Flows. Proceedings of the National Academy of Sciences.

PDF doi

Yan, Jiawei, Touchette, Hugo, Rotskoff, Grant M. (2022). Learning Nonequilibrium Control Forces to Characterize Dynamical Phase Transitions. Physical Review E.

PDF doi

Rotskoff, Grant, Vanden-Eijnden, Eric (2022). Trainability and Accuracy of Artificial Neural Networks: An Interacting Particle System Approach. Communications on Pure and Applied Mathematics.

PDF doi

Chennakesavalu, Shriram, Rotskoff, Grant M. (2021). Probing the Theoretical and Computational Limits of Dissipative Design. The Journal of Chemical Physics.

PDF doi

Gabrié, Marylou, Rotskoff, Grant M., Vanden-Eijnden, Eric (2021). Efficient Bayesian Sampling Using Normalizing Flows to Assist Markov Chain Monte Carlo Methods.

PDF

Chennakesavalu, Shriram, Rotskoff, Grant M (2021). Cooperative Multi-Agent Reinforcement Learning for High-Dimensional Nonequilibrium Control.

PDF

Rotskoff, Grant M., Vanden-Eijnden, Eric (2020). Learning with Rare Data: Using Active Importance Sampling to Optimize Objectives Dominated by Rare Events. arXiv:2008.06334 [cond-mat, physics:physics, stat].

PDF arXiv

Domingo-Enrich, Carles, Jelassi, Samy, Mensch, Arthur, Rotskoff, Grant M., Bruna, Joan (2020). A Mean-Field Analysis of Two-Player Zero-Sum Games.

PDF

Chen, Zhengdao, Rotskoff, Grant M., Bruna, Joan, Vanden-Eijnden, Eric (2020). A Dynamical Central Limit Theorem for Shallow Neural Networks.

PDF

Rotskoff, Grant M., Vanden-Eijnden, Eric (2019). Dynamical Computation of the Density of States and Bayes Factors Using Nonequilibrium Importance Sampling. Physical Review Letters.

PDF doi

Rotskoff, Grant M., Jelassi, Samy, Bruna, Joan, Vanden-Eijnden, Eric (2019). Neuron Birth-Death Dynamics Accelerates Gradient Descent and Converges Asymptotically.

PDF

Hauwiller, Matthew R., Frechette, Layne B., Jones, Matthew R., Ondry, Justin C., Rotskoff, Grant M., Geissler, Phillip, Alivisatos, A. Paul (2018). Unraveling Kinetically-Driven Mechanisms of Gold Nanocrystal Shape Transformations Using Graphene Liquid Cell Electron Microscopy. Nano Letters.

PDF doi

Rotskoff, Grant M., Geissler, Phillip L. (2018). Robust Nonequilibrium Pathways to Microcompartment Assembly. Proceedings of the National Academy of Sciences.

PDF doi

Rotskoff, Grant M., Vanden-Eijnden, Eric (2018). Parameters as Interacting Particles: Long Time Convergence and Asymptotic Error Scaling of Neural Networks.

PDF

Gingrich, Todd R, Rotskoff, Grant M, Horowitz, Jordan M (2017). Inferring Dissipation from Current Fluctuations. J. Phys. A: Math. Theor..

PDF doi

Rotskoff, Grant M (2017). Mapping Current Fluctuations of Stochastic Pumps to Nonequilibrium Steady States.. Phys. Rev. E.

PDF doi

Sosso, Gabriele Cesare, Caravati, Sebastiano, Rotskoff, Grant, Vaikuntanathan, Suriyanarayan, Hassanali, Ali (2017). On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water. The Journal of Physical Chemistry A.

PDF doi

Rotskoff, Grant M., Crooks, Gavin E., Vanden-Eijnden, Eric (2017). Geometric Approach to Optimal Nonequilibrium Control: Minimizing Dissipation in Nanomagnetic Spin Systems. Physical Review E.

PDF doi

Ye, Xingchen, Jones, Matthew R., Frechette, Layne B., Chen, Qian, Powers, Alexander S., Ercius, Peter, Dunn, Gabriel, Rotskoff, Grant M., Nguyen, Son C., Adiga, Vivekananda P., Zettl, Alex, Rabani, Eran, Geissler, Phillip L., Alivisatos, A. Paul (2016). Single-Particle Mapping of Nonequilibrium Nanocrystal Transformations. Science.

PDF doi

Gingrich, Todd R., Rotskoff, Grant M., Crooks, Gavin E., Geissler, Phillip L. (2016). Near-Optimal Protocols in Complex Nonequilibrium Transformations. Proceedings of the National Academy of Sciences.

PDF doi

Vaikuntanathan, Suriyanarayanan, Rotskoff, Grant, Hudson, Alexander, Geissler, Phillip L. (2016). Necessity of Capillary Modes in a Minimal Model of Nanoscale Hydrophobic Solvation. Proceedings of the National Academy of Sciences.

PDF doi

Rotskoff, Grant M, Crooks, Gavin E (2015). Optimal Control in Nonequilibrium Systems: Dynamic Riemannian Geometry of the Ising Model. Phys. Rev. E.

PDF doi

Willett, Jonathan W, Herrou, Julien, Briegel, Ariane, Rotskoff, Grant, Crosson, Sean (2015). Structural Asymmetry in a Conserved Signaling System That Regulates Division, Replication, and Virulence of an Intracellular Pathogen.. Proc. Natl. Acad. Sci. U.S.A..

PDF doi

Pronk, Sander, Pouya, Iman, Lundborg, Magnus, Rotskoff, Grant, Wesén, Björn, Kasson, Peter M, Lindahl, Erik (2015). Molecular Simulation Workflows as Parallel Algorithms: The Execution Engine of Copernicus, a Distributed High-Performance Computing Platform.. J. Chem. Theory Comput..

PDF doi

Gingrich, Todd R, Rotskoff, Grant M, Vaikuntanathan, Suriyanarayanan, Geissler, Phillip L (2014). Efficiency and Large Deviations in Time-Asymmetric Stochastic Heat Engines. New Journal of Physics.

PDF doi

Dama, James F, Rotskoff, Grant, Parrinello, Michele, Voth, Gregory A (2014). Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation.. J. Chem. Theory Comput..

PDF doi

Herrou, Julien, Rotskoff, Grant, Luo, Yun, Roux, Benoît, Crosson, Sean (2012). Structural Basis of a Protein Partner Switch That Regulates the General Stress Response of α-Proteobacteria.. Proc. Natl. Acad. Sci. U.S.A..

PDF doi