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The nature of electrostatic interactions involving polyanions modulate the properties of both synthetic and biological macromolecules. Although intensely studied for decades the interplay of many length scales has prevented a complete…
Recent progress in Generative Artificial Intelligence (AI) relies on efficient data representations, often featuring encoder-decoder architectures. We formalize the mathematical problem of finding the optimal encoder-decoder pair and…
We present VAEL, a neuro-symbolic generative model integrating variational autoencoders (VAE) with the reasoning capabilities of probabilistic logic (L) programming. Besides standard latent subsymbolic variables, our model exploits a…
The self-assembly of DNA-coated colloids controlled by enzymatic reactions has the potential to enable the formation of materials with hierarchical organization and switchable configurations. However, the problem of designing such…
A new form of the variational autoencoder (VAE) is proposed, based on the symmetric Kullback-Leibler divergence. It is demonstrated that learning of the resulting symmetric VAE (sVAE) has close connections to previously developed…
Variational autoencoders (VAEs) employ Bayesian inference to interpret sensory inputs, mirroring processes that occur in primate vision across both ventral (Higgins et al., 2021) and dorsal (Vafaii et al., 2023) pathways. Despite their…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
Optimization of rotating electrical machines is both time- and computationally expensive. Because of the different parametrization, design optimization is commonly executed separately for each machine technology. In this paper, we present…
The implementation of simple, inexpensive, and mass-production-oriented solutions for smart electromagnetic environments (SEMEs) is dealt with by introducing the concept of "one-time programmable" electromagnetic skins (OTP-EMSs). The…
One of the frontiers of nanotechnology is advancing beyond the periodic self-assembly of materials. Icosahedral quasicrystals, aperiodic in all directions, represent one of the most challenging targets that have yet to be experimentally…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…
Effective colloid-colloid interactions can be tailored through the addition of a complex cosolute. Here we investigate the case of a cosolute made by self-assembling patchy particles. Depending on the valence, these particles can form…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied…
Most real-world Planning problems are multi-objective, trying to minimize both the makespan of the solution plan, and some cost of the actions involved in the plan. But most, if not all existing approaches are based on single-objective…
We study the problem of the self-assembly of nanoparticles (NPs) into finite mesoscopic structures with a programmed local morphology and complex overall shape. Our proposed building blocks are NPs directionally-functionalized with DNA. The…
A major goal in nanoscience and nanotechnology is the self-assembly of any desired complex structure with a system of particles interacting through simple potentials. To achieve this objective, intense experimental and theoretical efforts…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Colloidal particles grafted with single-stranded DNA (ssDNA) chains can self-assemble into a number of different crystalline structures, where hybridization of the ssDNA chains creates links between colloids stabilizing their structure.…