Corey S. O'Hern

Siddharth Viswanath, Dhananjay Bhaskar, David R. Johnson et al.

Understanding the dynamic nature of protein structures is essential for comprehending their biological functions. While significant progress has been made in predicting static folded structures, modeling protein motions on microsecond to millisecond scales remains challenging. To address these challenges, we introduce a novel deep learning architecture, Protein Transformer with Scattering, Attention, and Positional Embedding (ProtSCAPE), which leverages the geometric scattering transform alongside transformer-based attention mechanisms to capture protein dynamics from molecular dynamics (MD) simulations. ProtSCAPE utilizes the multi-scale nature of the geometric scattering transform to extract features from protein structures conceptualized as graphs and integrates these features with dual attention structures that focus on residues and amino acid signals, generating latent representations of protein trajectories. Furthermore, ProtSCAPE incorporates a regression head to enforce temporally coherent latent representations.

Atoosa Parsa, Corey S. O'Hern, Rebecca Kramer-Bottiglio et al.

There is growing interest in engineering unconventional computing devices that leverage the intrinsic dynamics of physical substrates to perform fast and energy-efficient computations. Granular metamaterials are one such substrate that has emerged as a promising platform for building wave-based information processing devices with the potential to integrate sensing, actuation, and computation. Their high-dimensional and nonlinear dynamics result in nontrivial and sometimes counter-intuitive wave responses that can be shaped by the material properties, geometry, and configuration of individual grains. Such highly tunable rich dynamics can be utilized for mechanical computing in special-purpose applications. However, there are currently no general frameworks for the inverse design of large-scale granular materials. Here, we build upon the similarity between the spatiotemporal dynamics of wave propagation in material and the computational dynamics of Recurrent Neural Networks to develop a gradient-based optimization framework for harmonically driven granular crystals. We showcase how our framework can be utilized to design basic logic gates where mechanical vibrations carry the information at predetermined frequencies. We compare our design methodology with classic gradient-free methods and find that our approach discovers higher-performing configurations with less computational effort. Our findings show that a gradient-based optimization method can greatly expand the design space of metamaterials and provide the opportunity to systematically traverse the parameter space to find materials with the desired functionalities.

Atoosa Parsa, James Bagrow, Corey S. O'Hern et al.

Externally driven dense packings of particles can exhibit nonlinear wave phenomena that are not described by effective medium theory or linearized approximate models. Such nontrivial wave responses can be exploited to design sound-focusing/scrambling devices, acoustic filters, and analog computational units. At high amplitude vibrations or low confinement pressures, the effect of nonlinear particle contacts becomes increasingly noticeable, and the interplay of nonlinearity, disorder, and discreteness in the system gives rise to remarkable properties, particularly useful in designing structures with exotic properties. In this paper, we build upon the data-driven methods in dynamical system analysis and show that the Koopman spectral theory can be applied to granular crystals, enabling their phase space analysis beyond the linearizable regime and without recourse to any approximations considered in the previous works. We show that a deep neural network can map the dynamics to a latent space where the essential nonlinearity of the granular system unfolds into a high-dimensional linear space. As a proof of concept, we use data from numerical simulations of a two-particle system and evaluate the accuracy of the trajectory predictions under various initial conditions. By incorporating data from experimental measurements, our proposed framework can directly capture the underlying dynamics without imposing any assumptions about the physics model. Spectral analysis of the trained surrogate system can help bridge the gap between the simulation results and the physical realization of granular crystals and facilitate the inverse design of materials with desired behaviors.

Atoosa Parsa, Sven Witthaus, Nidhi Pashine et al.

Unconventional computing devices are increasingly of interest as they can operate in environments hostile to silicon-based electronics, or compute in ways that traditional electronics cannot. Mechanical computers, wherein information processing is a material property emerging from the interaction of components with the environment, are one such class of devices. This information processing can be manifested in various physical substrates, one of which is granular matter. In a granular assembly, vibration can be treated as the information-bearing mode. This can be exploited to realize "polycomputing": materials can be evolved such that a single grain within them can report the result of multiple logical operations simultaneously at different frequencies, without recourse to quantum effects. Here, we demonstrate the evolution of a material in which one grain acts simultaneously as two different NAND gates at two different frequencies. NAND gates are of interest as any logical operations can be built from them. Moreover, they are nonlinear thus demonstrating a step toward general-purpose, computationally dense mechanical computers. Polycomputation was found to be distributed across each evolved material, suggesting the material's robustness. With recent advances in material sciences, hardware realization of these materials may eventually provide devices that challenge the computational density of traditional computers.