An official website of the United States government
Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical, inverse methods that frame design as a constrained optimization problem present an attractive alternative. However, even efficient algorithms require time- and resource-intensive characterization of material properties many times during optimization, imposing a design bottleneck. Approaches that incorporate machine learning can help address this limitation and accelerate the discovery of materials with targeted properties. In this article, we review how to leverage machine learning to reduce dimensionality in order to effectively explore design space, accelerate property evaluation, and generate unconventional material structures with optimal properties. We also discuss promising future directions, including integration of machine learning into multiple stages of a design algorithm and interpretation of machine learning models to understand how design parameters relate to material properties.
more »
« less
This content will become publicly available on July 13, 2026
Coordinate System Extraction as the Search Driver in Test-Based Genetic Programming
In test-based genetic programming (GP), the evolution is driven by program-test interactions that are naturally multidimensional. Previous works applied dimension reductions to these interaction matrices to form “derived objectives” that guide evolutionary multiobjective optimization (EMO). In this work, we consider tests as separate optimization targets as an alternative to reducing the interaction dimensionality. We compare methods based on different Pareto-front sampling strategies and propose a coevolutionary approach driven by a selection method based on extracting the underlying game structure from the interactions. This structure is a multidimensional coordinate system that maintains domination relations between programs along the axes and facilitates better sampling for breeding. Experimental results in discrete value domains demonstrate that the proposed methods have, in many cases, better performance on benchmarks than methods based on fitness aggregation, including dimensionality reduction.
more »
« less
- Award ID(s):
- 2038406
- PAR ID:
- 10651216
- Publisher / Repository:
- ACM
- Date Published:
- ISBN:
- 979-8-4007-1465-8
- Page Range / eLocation ID:
- 1081 to 1089
- Subject(s) / Keyword(s):
- Test-based genetic programming, interaction matrix coordinate system, underlying objectives, derived objectives, many-objective optimization, selection for breeding, coevolution
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Networks offer a compact representation of complex systems such as social, communication, and biological systems. Traditional network models are often inadequate to capture the diverse nature of contemporary networks, which may exhibit temporal variation and multiple types of interactions between entities. Multilayer networks (MLNs) provide a more comprehensive representation by allowing interactions between nodes to be represented by different types of links, each reflecting a distinct type of interaction. Community detection reveals meaningful structure and provides a better understanding of the overall functioning of networks. Current approaches to multilayer community detection are either limited to community detection over the aggregated network or are extensions of single-layer community detection methods with simplifying assumptions such as a common community structure across layers. Moreover, most of the existing methods are limited to multiplex networks with no inter-layer edges. In this paper, we introduce a spectral-clustering-based community detection method for two-layer MLNs. The problem of detecting the community structure is formulated as an optimization problem where the normalized cut for each layer is minimized simultaneously with the normalized cut for the bipartite network along with regularization terms that ensure the consistency of the within- and across-layer community structures. The proposed method is evaluated on both synthetic and real networks and compared to state-of-the-art methods. MLNs. The problem of detecting the community structure is formulated as an optimization problem where the normalized cut for each layer is minimized simultaneously with the normalized cut for the bipartite network along with regularization terms that ensure the consistency of the intra- and inter-layer community structures. The proposed method is evaluated on both synthetic and real networks and compared to state-of-the-art methods.more » « less
-
null (Ed.)Abstract Objective-driven adaptive sampling is a widely used tool for the optimization of deterministic black-box functions. However, the optimization of stochastic simulation models as found in the engineering, biological, and social sciences is still an elusive task. In this work, we propose a scalable adaptive batch sampling scheme for the optimization of stochastic simulation models with input-dependent noise. The developed algorithm has two primary advantages: (i) by recommending sampling batches, the designer can benefit from parallel computing capabilities, and (ii) by replicating of previously observed sampling locations the method can be scaled to higher-dimensional and more noisy functions. Replication improves numerical tractability as the computational cost of Bayesian optimization methods is known to grow cubicly with the number of unique sampling locations. Deciding when to replicate and when to explore depends on what alternative minimizes the posterior prediction accuracy at and around the spatial locations expected to contain the global optimum. The algorithm explores a new sampling location to reduce the interpolation uncertainty and replicates to improve the accuracy of the mean prediction at a single sampling location. Through the application of the proposed sampling scheme to two numerical test functions and one real engineering problem, we show that we can reliably and efficiently find the global optimum of stochastic simulation models with input-dependent noise.more » « less
-
Voltage control in modern electric power distribution systems has become challenging due to the increasing penetration of distributed energy resources (DER). The current state-of-the-art voltage control is based on static/pre-determined DER volt-var curves. Static volt-var curves do not provide sufficient flexibility to address the temporal and spatial aspects of the voltage control problem in a power system with a large number of DER. This paper presents a simple, scalable, and robust distributed optimization framework (DOF) for optimizing voltage control. The proposed framework allows for data-driven distributed voltage optimization in a power distribution system. This method enhances voltage control by optimizing volt-var curve parameters of inverters in a distributed manner based on a cellular computational network (CCN) representation of the power distribution system. The cellular optimization approach enables the system-wide optimization. The cells to be optimized may be prioritized and two methods namely, graph and impact-based methods, are studied. The impact-based method requires extra initial computational efforts but thereafter provides better computational throughput than the graph-based method. The DOF is illustrated on a modified standard distribution test case with several DERs. The results from the test case demonstrate that the DOF based volt-var optimization results in consistently better performance than the state-of-the-art volt-var control.more » « less
-
Conventional molecular dynamics simulations are incapable of sampling many important interactions in biomolecular systems due to their high dimensionality and rough energy landscapes. To observe rare events and calculate transition rates in these systems, enhanced sampling is a necessity. In particular, the study of ligand-protein interactions necessitates a diverse ensemble of protein conformations and transition states, and for many systems, this occurs on prohibitively long time scales. Previous strategies such as WExplore that can be used to determine these types of ensembles are hindered by problems related to the regioning of conformational space. Here, we propose a novel, regionless, enhanced sampling method that is based on the weighted ensemble framework. In this method, a value referred to as “trajectory variation” is optimized after each cycle through cloning and merging operations. This method allows for a more consistent measurement of observables and broader sampling resulting in the efficient exploration of previously unexplored conformations. We demonstrate the performance of this algorithm with the N-dimensional random walk and the unbinding of the trypsin-benzamidine system. The system is analyzed using conformation space networks, the residence time of benzamidine is confirmed, and a new unbinding pathway for the trypsin-benzamidine system is found. We expect that resampling of ensembles by variation optimization will be a useful general tool to broadly explore free energy landscapes.more » « less
