I build AI agents for scientific computing: agents that discover numerical algorithms, act inside simulations, and choose the next computation. Co-creator of ODIL, lead developer of Aphros. Doctorate from TU Munich, ten years at ETH Zurich, now at Harvard.
Publications
Agents that discover algorithms and act inside simulations
- Prediction of extreme events in multiscale simulations of geophysical turbulence using reinforcement learning
Y. Guan, L. Amoudruz, S. Litvinov, K. Jakhar, R. Mojgani, P. Koumoutsakos, P. Hassanzadeh · arXiv:2603.03351 2026 - Optimal Lattice Boltzmann Closures through Multi-Agent Reinforcement Learning
P. Fischer, S. Kaltenbach, S. Litvinov, S. Succi, P. Koumoutsakos · ACM Transactions on AI for Science, 3822504 · arXiv:2504.14422 · code 2026 - Data-Driven Discovery of Interpretable Kalman Filter Variants through Large Language Models and Genetic Programming
V. Saketos, S. Kaltenbach, S. Litvinov, P. Koumoutsakos · Applications of Evolutionary Computation (EvoApplications 2026), Lecture Notes in Computer Science, 200–216 · arXiv:2508.11703 · code 2026 - Optimal navigation of magnetic artificial microswimmers in blood capillaries with deep reinforcement learning
L. Amoudruz, S. Litvinov, P. Koumoutsakos · Physics of Fluids 37 · arXiv:2404.02171 · code 2025
Inverse problems and Bayesian inference for PDEs
- DeepONet-enhanced Bayesian inference for biphasic tumor growth modeling
G. Sotiropoulos, S. Litvinov, S. Kaltenbach, C. Harkos, K. Atzarakis, T. Stylianopoulos, P. Koumoutsakos, V. Papadopoulos · Computer Methods in Applied Mechanics and Engineering 456, 118919 2026 - Bayesian Inference for PDE-based Inverse Problems using the Optimization of a Discrete Loss
L. Amoudruz, S. Litvinov, C. Papadimitriou, P. Koumoutsakos · Computer Methods in Applied Mechanics and Engineering 455, 118903 · arXiv:2510.15664 · code 2026 - Individualizing glioma radiotherapy planning by optimization of a data and physics-informed discrete loss
M. Balcerak, J. Weidner, P. Karnakov, I. Ezhov, S. Litvinov, P. Koumoutsakos, T. Amiranashvili, R. Z. Zhang, J. S. Lowengrub, I. Yakushev et al. · Nature Communications 16, 5982 · arXiv:2312.05063 · code 2025 - Solving inverse problems in physics by optimizing a discrete loss: Fast and accurate learning without neural networks
P. Karnakov, S. Litvinov, P. Koumoutsakos · PNAS Nexus 3, pgae005 · arXiv:2205.04611 · code 2024 - A learnable prior improves inverse tumor growth modeling
J. Weidner, I. Ezhov, M. Balcerak, M. C. Metz, S. Litvinov, S. Kaltenbach, L. Feiner, L. Lux, F. Kofler, J. Lipkova et al. · IEEE Transactions on Medical Imaging · arXiv:2403.04500 2024 - Flow reconstruction by multiresolution optimization of a discrete loss with automatic differentiation
P. Karnakov, S. Litvinov, P. Koumoutsakos · The European Physical Journal E 46, 59 · arXiv:2303.04679 · code 2023 - Hierarchical Bayesian uncertainty quantification for a model of the red blood cell
A. Economides, G. Arampatzis, D. Alexeev, S. Litvinov, L. Amoudruz, L. Kulakova, C. Papadimitriou, P. Koumoutsakos · Physical Review Applied 15, 034062 · code 2021
Multiphase flows and high-performance solvers
- Optimized mechano-fluidic metamaterials inspired by deep-sea sponges
T. Meier, S. Litvinov, R. Li et al. · Nature Communications 17, 6062 · code 2026 - Computing foaming flows across scales: From breaking waves to microfluidics
P. Karnakov, S. Litvinov, P. Koumoutsakos · Science Advances 8, eabm0590 · arXiv:2103.01513 · code 2022 - A hybrid particle volume-of-fluid method for curvature estimation in multiphase flows
P. Karnakov, S. Litvinov, P. Koumoutsakos · International Journal of Multiphase Flow 125, 103209 · arXiv:1906.00314 · code 2020 - Aphros: High performance software for multiphase flows with large scale bubble and drop clusters
P. Karnakov, F. Wermelinger, S. Litvinov, P. Koumoutsakos · Proceedings of the Platform for Advanced Scientific Computing Conference, 1–10 · code 2020 - Breaking waves: To foam or not to foam?
P. Karnakov, S. Litvinov, J. M. Favre, P. Koumoutsakos · Physical Review Fluids 5, 110503 · code 2020 - A high performance computing framework for multiphase, turbulent flows on structured grids
P. Karnakov, F. Wermelinger, M. Chatzimanolakis, S. Litvinov, P. Koumoutsakos · Proceedings of the Platform for Advanced Scientific Computing Conference, 1–9 · code 2019 - A versatile and membrane-less electrochemical reactor for the electrolysis of water and brine
S. M. H. Hashemi, P. Karnakov, P. Hadikhani, E. Chinello, S. Litvinov, C. Moser, P. Koumoutsakos, D. Psaltis · Energy & Environmental Science 12, 1592–1604 2019 - A novel partitioning method for block-structured adaptive meshes
L. Fu, S. Litvinov, X. Y. Hu, N. A. Adams · Journal of Computational Physics 341, 447–473 2017
Blood flow, microfluidics, and biology
- Scalable, cloud-based simulations of blood flow and targeted drug delivery in retinal capillaries
L. Amoudruz, S. Litvinov, R. Murri, V. Eyrich, J. Zudrop, C. Bekas, P. Koumoutsakos · Computer Physics Communications 320, 109967 · arXiv:2512.02090 · code 2026 - Quantitative 3D histochemistry reveals region-specific amyloid-$\beta$ reduction by the antidiabetic drug netoglitazone
F. Catto, E. Dadgar-Kiani, D. Kirschenbaum, A. E. Economides, A. M. Reuss, C. Trevisan, D. Caredio, D. Mirzet, L. Frick, U. Weber-Stadlbauer, S. Litvinov, P. Koumoutsakos, J. H. Lee, A. Aguzzi · PLoS One 20, e0309489 2025 - Inertial focusing of spherical particles: The effects of rotational motion
D. Alexeev, S. Litvinov, A. Economides, L. Amoudruz, M. Toner, P. Koumoutsakos · Physical Review Fluids 10, 054202 · arXiv:2408.09552 · code 2025 - Engineering Toxoplasma gondii secretion systems for intracellular delivery of multiple large therapeutic proteins to neurons
S. Bracha, H. J. Johnson, N. A. Pranckevicius, F. Catto, A. E. Economides, S. Litvinov, K. Hassi, M. T. Rigoli, C. Cheroni, M. Bonfanti et al. · Nature Microbiology 9, 2051–2072 2024 - Mirheo: High-performance mesoscale simulations for microfluidics
D. Alexeev, L. Amoudruz, S. Litvinov, P. Koumoutsakos · Computer Physics Communications 254, 107298 · arXiv:1911.04712 · code 2020 - Bending models of lipid bilayer membranes: Spontaneous curvature and area-difference elasticity
X. Bian, S. Litvinov, P. Koumoutsakos · Computer Methods in Applied Mechanics and Engineering 359, 112758 · arXiv:1905.00240 · code 2020 - Towards the Virtual Rheometer: High Performance Computing for the Red Blood Cell Microstructure
A. Economides, L. Amoudruz, S. Litvinov, D. Alexeev, S. Nizzero, P. E. Hadjidoukas, D. Rossinelli, P. Koumoutsakos · Proceedings of the Platform for Advanced Scientific Computing Conference, 1–13 2017
Particle methods for complex fluids
- Discussions on the correspondence of dissipative particle dynamics and Langevin dynamics at small scales
D. Azarnykh, S. Litvinov, X. Bian, N. A. Adams · Applied Mathematics and Mechanics 39, 31–46 2018 - Determination of macroscopic transport coefficients of a dissipative particle dynamics solvent
D. Azarnykh, S. Litvinov, X. Bian, N. A. Adams · Physical Review E 93, 013302 2016 - Simulation of individual polymer chains and polymer solutions with smoothed dissipative particle dynamics
S. Litvinov, Q. Xie, X. Hu, N. Adams, M. Ellero · Fluids 1, 7 2016 - Numerical methods for the weakly compressible Generalized Langevin Model in Eulerian reference frame
D. Azarnykh, S. Litvinov, N. A. Adams · Journal of Computational Physics 314, 93–106 2016 - Towards consistence and convergence of conservative SPH approximations
S. Litvinov, X. Hu, N. A. Adams · Journal of Computational Physics 301, 394–401 2015 - Hydrodynamic shear thickening of particulate suspension under confinement
X. Bian, S. Litvinov, M. Ellero, N. J. Wagner · Journal of Non-Newtonian Fluid Mechanics 213, 39–49 2014 - Mesoscopic simulation of the transient behavior of semi-diluted polymer solution in a microchannel following extensional flow
S. Litvinov, X. Hu, M. Ellero, N. Adams · Microfluidics and Nanofluidics 16, 257–264 2014 - Mesoscopic simulation of DNA using smoothed dissipative particle dynamics
S. Litvinov · Doctoral thesis, Technische Universität München 2014 - Multiscale modeling of particle in suspension with smoothed dissipative particle dynamics
X. Bian, S. Litvinov, R. Qian, M. Ellero, N. A. Adams · Physics of Fluids 24 2012 - Dissipative particle dynamics simulation of transient flow of dilute polymer solutions confined in a channel
S. Litvinov, M. Ellero, X. Hu, N. Adams · International Workshop on Numerical Methods for Non-Newtonian Flows [17th.] 2012 - Numerical simulation of tethered DNA in shear flow
S. Litvinov, X. Hu, N. Adams · Journal of Physics: Condensed Matter 23, 184118 2011 - A splitting scheme for highly dissipative smoothed particle dynamics
S. Litvinov, M. Ellero, X. Hu, N. A. Adams · Journal of Computational Physics 229, 5457–5464 2010 - Particle-layering effect in wall-bounded dissipative particle dynamics
S. Litvinov, M. Ellero, X. Hu, N. A. Adams · Physical Review E 82, 066704 2010 - Numerical Investigation of the Micromechanical Behavior of DNA Immersed in a Hydrodynamic Flow
S. Litvinov, M. Ellero, X. Hu, N. Adams · High Performance Computing in Science and Engineering, Garching/Munich 2009: Transactions of the Fourth Joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009, Leibniz Supercomputing Centre, Garching/Munich, Germany, 147–160 2010 - Self-diffusion coefficient in smoothed dissipative particle dynamics
S. Litvinov, M. Ellero, X. Hu, N. A. Adams · The Journal of Chemical Physics 130 2009 - Splitting for Highly Dissipative Smoothed Particle Dynamics
S. Litvinov, X. Hu, N. Adams · IUTAM Symposium on Advances in Micro-and Nanofluidics: Proceedings of the IUTAM Symposium on Advances in Micro-and Nanofluidics, Dresden, Germany, September 6–8, 2007, 207–218 2009 - Smoothed dissipative particle dynamics model for polymer molecules in suspension
S. Litvinov, M. Ellero, X. Hu, N. A. Adams · Physical Review E 77, 066703 · code 2008
Earlier work on adsorption and reaction kinetics
- Influence of re-adsorption and surface heterogeneity on the microkinetic analysis of temperature-programmed desorption experiments
X. Xia, J. Strunk, S. Litvinov, M. Muhler · The Journal of Physical Chemistry C 111, 6000–6008 2007 - Isothermal adsorption kinetics on heterogeneous surfaces
X. Xia, R. N. d’Alnoncourt, J. Strunk, S. Litvinov, M. Muhler · Applied Surface Science 253, 5851–5855 2007 - Consistent approach to adsorption thermodynamics on heterogeneous surfaces using different empirical energy distribution models
X. Xia, S. Litvinov, M. Muhler · Langmuir 22, 8063–8070 2006 - Coverage-dependent kinetics and thermodynamics of carbon monoxide adsorption on a ternary copper catalyst derived from static adsorption microcalorimetry
X. Xia, R. Naumann d'Alnoncourt, J. Strunk, S. Litvinov, M. Muhler · The Journal of Physical Chemistry B 110, 8409–8415 2006 - Microkinetic modeling of CO TPD spectra using coverage dependent microcalorimetric heats of adsorption
J. Strunk, R. N. d‘Alnoncourt, M. Bergmann, S. Litvinov, X. Xia, O. Hinrichsen, M. Muhler · Physical Chemistry Chemical Physics 8, 1556–1565 2006