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Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
We present a quantitative measure of physical complexity, based on the amount of information required to build a given physical structure through self-assembly. Our procedure can be adapted to any given geometry, and thus to any given type…
Self-supervised pretraining on molecular graphs has emerged as a promising approach for molecular property prediction, yet most existing methods operate at a single structural granularity and treat bond information as auxiliary edge…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
The design space for a self-assembled multicomponent objects ranges from a solution in which every building block is unique to one with the minimum number of distinct building blocks that unambiguously define the target structure. Using a…
The connection between self-assembly and computation suggests that a shape can be considered the output of a self-assembly ``program,'' a set of tiles that fit together to create a shape. It seems plausible that the size of the smallest…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
Like the letters in the alphabet forming words, reusing components of a heterogeneous mixture is an efficient strategy for assembling a large number of target structures. Examples range from synthetic DNA origami to proteins self-assembling…
Experiments have reached a monumental capacity for designing and synthesizing microscopic particles for self-assembly, making it possible to precisely control particle concentrations, shapes, and interactions. However, more physical insight…
Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating…
We show that numerical approximations of Kolmogorov complexity (K) applied to graph adjacency matrices capture some group-theoretic and topological properties of graphs and empirical networks ranging from metabolic to social networks. That…
Building on previous work, this paper extends the modeling of political structures from simplicial complexes to hypergraphs. This allows the analysis of more complex political dynamics where agents who are willing to form coalitions contain…
Data complexity is an important concept in the natural sciences and related areas, but lacks a rigorous and computable definition. In this paper, we focus on a particular sense of complexity that is high if the data is structured in a way…
Self-assembly of complex and functional materials remains a grand challenge in soft material science. Efficient assembly depends on a delicate balance between thermodynamic and kinetic effects, requiring fine-tuning affinities and…
A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that…
Patchy colloids are promising candidates for building blocks in directed self-assembly. To be successful the surface patterns need to both be simple enough to be synthesized, while feature-rich enough to cause the colloids to self-assemble…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
How do we measure genuine understanding in artificial cognitive systems? Current approaches face a measurement gap: probabilistic systems refine confidence gradually, practice-based systems compile knowledge through repeated execution, and…