Swarm robotics has potential for a wide variety of applications, but real-world deployments remain rare due to the difficulty of predicting emergent behaviors arising from simple local interactions. Traditional engineering approaches design controllers to achieve desired macroscopic outcomes under idealized conditions, while agent-based and artificial life studies explore emergent phenomena in a bottom-up, exploratory manner. In this work, we introduce Analytical Swarm Chemistry, a framework that integrates concepts from engineering, agent-based and artificial life research, and chemistry. This framework combines macrostate definitions with phase diagram analysis to systematically explore how swarm parameters influence emergent behavior. Inspired by concepts from chemistry, the framework treats parameters like thermodynamic variables, enabling visualization of regions in parameter space that give rise to specific behaviors. Applying this framework to agents with minimally viable capabilities, we identify sufficient conditions for behaviors such as milling and diffusion and uncover regions of the parameter space that reliably produce these behaviors. Preliminary validation on real robots demonstrates that these regions correspond to observable behaviors in practice. By providing a principled, interpretable approach, this framework lays the groundwork for predictable and reliable emergent behavior in real-world swarm systems.

Variable selection poses a significant challenge in causal modeling, particularly within the social sciences, where constructs often rely on inter-related factors such as age, socioeconomic status, gender, and race. Indeed, it has been argued that such attributes must be modeled as macro-level abstractions of lower-level manipulable features, in order to preserve the modularity assumption essential to causal inference. This paper accordingly extends the theoretical framework of Causal Feature Learning (CFL). Empirically, we apply the CFL algorithm to diverse social science datasets, evaluating how CFL-derived macrostates compare with traditional microstates in downstream modeling tasks.

A fundamental problem associated with the task of network reconstruction from dynamical or behavioral data consists in determining the most appropriate model complexity in a manner that prevents overfitting, and produces an inferred network with a statistically justifiable number of edges. The status quo in this context is based on $L_{1}$ regularization combined with cross-validation. However, besides its high computational cost, this commonplace approach unnecessarily ties the promotion of sparsity with weight "shrinkage". This combination forces a trade-off between the bias introduced by shrinkage and the network sparsity, which often results in substantial overfitting even after cross-validation. In this work, we propose an alternative nonparametric regularization scheme based on hierarchical Bayesian inference and weight quantization, which does not rely on weight shrinkage to promote sparsity. Our approach follows the minimum description length (MDL) principle, and uncovers the weight distribution that allows for the most compression of the data, thus avoiding overfitting without requiring cross-validation. The latter property renders our approach substantially faster to employ, as it requires a single fit to the complete data. As a result, we have a principled and efficient inference scheme that can be used with a large variety of generative models, without requiring the number of edges to be known in advance. We also demonstrate that our scheme yields systematically increased accuracy in the reconstruction of both artificial and empirical networks. We highlight the use of our method with the reconstruction of interaction networks between microbial communities from large-scale abundance samples involving in the order of $10^{4}$ to $10^{5}$ species, and demonstrate how the inferred model can be used to predict the outcome of interventions in the system.

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular dynamics and utilizing the resulting trajectories to train a neural network potential through differentiable trajectory reweighting. Remarkably, this method requires only the native conformation of proteins, eliminating the need for labeled data derived from extensive simulations or memory-intensive end-to-end differentiable simulations. Once trained, the model can be employed to run parallel molecular dynamics simulations and sample folding events for proteins both within and beyond the training distribution, showcasing its extrapolation capabilities. By applying Markov State Models, native-like conformations of the simulated proteins can be predicted from the coarse-grained simulations. Owing to its theoretical transferability and ability to use solely experimental static structures as training data, we anticipate that this approach will prove advantageous for developing new protein force fields and further advancing the study of protein dynamics, folding, and interactions.

Intrinsically disordered proteins participate in many biological processes by folding upon binding with other proteins. However, coupled folding and binding processes are not well understood from an atomistic point of view. One of the main questions is whether folding occurs prior to or after binding. Here we use a novel unbiased high-throughput adaptive sampling approach to reconstruct the binding and folding between the disordered transactivation domain of \mbox{c-Myb} and the KIX domain of the CREB-binding protein. The reconstructed long-term dynamical process highlights the binding of a short stretch of amino acids on \mbox{c-Myb} as a folded $\alpha$-helix. Leucine residues, specially Leu298 to Leu302, establish initial native contacts that prime the binding and folding of the rest of the peptide, with a mixture of conformational selection on the N-terminal region with an induced fit of the C-terminal.

A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach this problem by constructing coarse-grained molecular potentials based on artificial neural networks and grounded in statistical mechanics. For training, we build a unique dataset of unbiased all-atom molecular dynamics simulations of approximately 9 ms for twelve different proteins with multiple secondary structure arrangements. The coarse-grained models are capable of accelerating the dynamics by more than three orders of magnitude while preserving the thermodynamics of the systems. Coarse-grained simulations identify relevant structural states in the ensemble with comparable energetics to the all-atom systems. Furthermore, we show that a single coarse-grained potential can integrate all twelve proteins and can capture experimental structural features of mutated proteins. These results indicate that machine learning coarse-grained potentials could provide a feasible approach to simulate and understand protein dynamics.

The high-dimesionality, non-linearity and emergent properties of complex systems pose a challenge to identifying general laws in the same manner that has been so successful in simpler physical systems. In Anderson's seminal work on why "more is different" he pointed to how emergent, macroscale patterns break symmetries of the underlying microscale laws. Yet, less recognized is that these large-scale, emergent patterns must also retain some symmetries of the microscale rules. Here we introduce a new, relational macrostate theory (RMT) that defines macrostates in terms of symmetries between two mutually predictive observations, and develop a machine learning architecture, MacroNet, that identifies macrostates. Using this framework, we show how macrostates can be identifed across systems ranging in complexity from the simplicity of the simple harmonic oscillator to the much more complex spatial patterning characteristic of Turing instabilities. Furthermore, we show how our framework can be used for the inverse design of microstates consistent with a given macroscopic property -- in Turing patterns this allows us to design underlying rule with a given specification of spatial patterning, and to identify which rule parameters most control these patterns. By demonstrating a general theory for how macroscopic properties emerge from conservation of symmetries in the mapping between observations, we provide a machine learning framework that allows a unified approach to identifying macrostates in systems from the simple to complex, and allows the design of new examples consistent with a given macroscopic property.

State-free reversible VAMPnets (SRVs) are a neural network-based framework capable of learning the leading eigenfunctions of the transfer operator of a dynamical system from trajectory data. In molecular dynamics simulations, these data-driven collective variables (CVs) capture the slowest modes of the dynamics and are useful for enhanced sampling and free energy estimation. In this work, we employ SRV coordinates as a feature set for Markov state model (MSM) construction. Compared to the current state of the art, MSMs constructed from SRV coordinates are more robust to the choice of input features, exhibit faster implied timescale convergence, and permit the use of shorter lagtimes to construct higher kinetic resolution models. We apply this methodology to study the folding kinetics and conformational landscape of the Trp-cage miniprotein. Folding and unfolding mean first passage times are in good agreement with prior literature, and a nine macrostate model is presented. The unfolded ensemble comprises a central kinetic hub with interconversions to several metastable unfolded conformations and which serves as the gateway to the folded ensemble. The folded ensemble comprises the native state, a partially unfolded intermediate "loop" state, and a previously unreported short-lived intermediate that we were able to resolve due to the high time-resolution of the SRV-MSM. We propose SRVs as an excellent candidate for integration into modern MSM construction pipelines.

Existing methods that aim to automatically cluster data into physically meaningful subsets typically require assumptions regarding the number, size, or shape of the coherent subgroups. We present a new method, simultaneous Coherent Structure Coloring (sCSC), which accomplishes the task of unsupervised clustering without a priori guidance regarding the underlying structure of the data. To illustrate the versatility of the method, we apply it to frontier physics problems at vastly different temporal and spatial scales: in a theoretical model of geophysical fluid dynamics, in laboratory measurements of vortex ring formation and entrainment, and in atomistic simulation of the Protein G system. The theoretical flow involves sparse sampling of non-equilibrium dynamics, where this new technique can find and characterize the structures that govern fluid transport using two orders of magnitude less data than required by existing methods. Application of the method to empirical measurements of vortex formation leads to the discovery of a well defined region in which vortex ring entrainment occurs, with potential implications ranging from flow control to cardiovascular diagnostics. Finally, the protein folding example demonstrates a data-rich application governed by equilibrium dynamics, where the technique in this manuscript automatically discovers the hierarchy of distinct processes that govern protein folding and clusters protein configurations accordingly. We anticipate straightforward translation to many other fields where existing analysis tools, such as k-means and traditional hierarchical clustering, require ad hoc assumptions on the data structure or lack the interpretability of the present method. The method is also potentially generalizable to fields where the underlying processes are less accessible, such as genomics and neuroscience.

Building compact models of nonlinear processes goes to the heart of our understanding the complex world around us--a world replete with unanticipated, emergent patterns. Via discovery mechanisms that we do not yet understand well, we eventually do come to know many of these patterns, even if we have never seen them before. Such discoveries can be substantial. At a minimum, compact models that capture such emergent "macrostates" are essential tools in harnessing complex processes to useful ends. Most ambitiously, one would hope to automate the discovery process itself, providing an especially useful tool for the era of Big Data. One key problem in the larger endeavor of pattern discovery is dimension reduction: reduce the high-dimensional state space of a stochastic dynamical system into smaller, more manageable models that nonetheless still capture the relevant dynamics. The study of complex systems always requires this.