Conspectus
Humans are
continually bombarded
with massive amounts of data.
To deal with this influx of information, we use the concept of attention
in order to perceive the most relevant input from vision, hearing,
touch, and others. Thereby, the complex ensemble of signals is used
to generate output by querying the processed data in appropriate ways.
Attention is also the hallmark of the development of scientific theories,
where we elucidate which parts of a problem are critical, often expressed
through differential equations. In this Account we review the emergence
of attention-based neural networks as a class of approaches that offer
many opportunities to describe materials across scales and modalities,
including how universal building blocks interact to yield a set of
material properties. In fact, the self-assembly of hierarchical, structurally
complex, and multifunctional biomaterials remains a grand challenge
in modeling, theory, and experiment. Expanding from the process by
which material building blocks physically interact to form a type
of material, in this Account we view self-assembly as both the functional
emergence of properties from interacting building blocks as well as
the physical process by which elementary building blocks interact
and yield structure and, thereby, functions. This perspective, integrated
through the theory of materiomics, allows us to solve multiscale problems
with a first-principles-based computational approach based on attention-based
neural networks that transform information to feature to property
while providing a flexible modeling approach that can integrate theory,
simulation, and experiment. Since these models are based on a natural
language framework, they offer various benefits including incorporation
of general domain knowledge via general-purpose pretraining, which
can be accomplished without labeled data or large amounts of lower-quality
data. Pretrained models then offer a general-purpose platform that
can be fine-tuned to adapt these models to make specific predictions,
often with relatively little labeled data. The transferrable power
of the language-based modeling approach realizes a neural olog description,
where mathematical categorization is learned by multiheaded attention,
without domain knowledge in its formulation. It can hence be applied
to a range of complex modeling taskssuch as physical field
predictions, molecular properties, or structure predictions, all using
an identical formulation. This offers a complementary modeling approach
that is already finding numerous applications, with great potential
to solve complex assembly problems, enabling us to learn, build, and
utilize functional categorization of how building blocks yield a range
of material functions. In this Account, we demonstrate the approach
in various application areas, including protein secondary structure
prediction and prediction of normal-mode frequencies as well as predicting
mechanical fields near cracks. Unifying these diverse problem areas
is the building block approach, where the...