Reduced order modeling of energetic materials using physics-aware neural networks.
problem Simulating complex spatiotemporal dynamics in energetic materials.
method Physics-aware recurrent convolutions (PARC) combined with latent space projection to accelerate model training and inference.
result Significant decrease in training and inference time with comparable accuracy.
New method accelerates energetic variational inference using particle dynamics.
problem Efficiently solving variational inference problems with reduced computational cost.
method Particle-based variational inference with implicit scheme, inspired by energy quadratization and operator splitting.
result Significantly reduces computational cost compared to existing methods.
We study a class of nonlocal, energy-driven dynamical models that govern the motion of closed, embedded curves from both an energetic and dynamical perspective. Our energetic results provide a variety of ways to understand physically motivated energetic models in terms of more classical, combinatorial measures of compl…
Model predicts stable molecules with AI and physics constraints.
problem Designing stable molecules with limited data.
method Graph Scattering Variational Autoencoder with physical constraints.
result Model generates stable molecules with desired properties.
Machine learning predicts molecular crystal stability.
problem Predicting the stability of molecular crystals.
method Supervised and unsupervised machine learning techniques to classify and predict lattice energy.
result Data-driven assessment of chemical groups' contribution to crystal stability.
New method steers protein design towards desired properties.
problem Challenges in designing proteins with specific structures and properties.
method Feynman-Kac framework applied to RFdiffusion models with guiding potentials.
result Significant improvement in predicted interface energetics and binder designability.
A new EVI framework improves ParVI methods by maintaining variational structure and reducing KL-divergence.
problem Improving variational inference methods for better approximation of target distributions.
method EVI framework that minimizes the VI objective function based on an energy-dissipation law, including a new 'Approximation-then-Variation' scheme.
result The new scheme significantly decreases KL-divergence and outperforms existing ParVI methods in fidelity.
Large twist-angle grain boundaries in layered structures are often described by Scherk's first surface whereas small twist-angle grain boundaries are usually described in terms of an array of screw dislocations. We show that there is no essential distinction between these two descriptions and that, in particular, their…
Unified framework for non-uniform materials evolving over time.
problem Dealing with non-uniform materials evolving over time.
method Constructing a material groupoid and material distribution.
result Unified framework for general non-uniform evolution materials.
The article explores Helfrich flow with spontaneous curvature, finding singularities and convergence behaviors.
problem Understanding the long-time behavior of Helfrich flow with spontaneous curvature.
method Analyzing the gradient flow of a locally area- and volume-constrained Willmore flow, and applying it to the Helfrich flow.
result For negative spontaneous curvature, the Helfrich flow exhibits finite-time singularities; for positive spontaneous curvature, it converges globally.
In this paper we present an econophysic model for the description of shares transactions in a capital market. For introducing the fundamentals of this model we used an analogy between the electrical field produced by a system of charges and the overall of economic and financial information of the shares transactions fr…
Paper proposes a new method for designing materials using deep learning.
problem Designing high-performance material distributions from given distributions.
method Iterative process of selecting, generating, and merging material distributions using a deep generative model.
result The method improves material performance through iterative refinement.
A groupoid Ω(B) called material groupoid is naturally associated to any simple body B. The material distribution is introduced due to the (possible) lack of differentiability of the material groupoid. Thus, the inclusion of these new objects in the theory of material bodies opens th…
Dual energy computed tomography (DECT) imaging plays an important role in advanced imaging applications due to its material decomposition capability. Image-domain decomposition operates directly on CT images using linear matrix inversion, but the decomposed material images can be severely degraded by noise and artifact…
In this paper we construct some natural geometrical objects on the 1-jet space J^1(R,R^3), like a nonlinear connection, a Cartan linear connection (together with its d-torsions and d-curvatures), a jet "electromagnetic" d-field and its geometric "electromagnetic" Yang-Mills energy, starting from a given dynamical syste…
The development of accurate and transferable machine learning (ML) potentials for predicting molecular energetics is a challenging task. The process of data generation to train such ML potentials is a task neither well understood nor researched in detail. In this work, we present a fully automated approach for the gene…
Introduce a thermodynamically informed, temperature-transferable MLCG framework for proteins.
problem Temperature transferability of MLCG models for proteins.
method Explicit decomposition of CG potential into energetic and entropic components.
result Reproduces temperature-dependent quantities like heat capacity.
Mathematical model describes how red blood cells return to equilibrium.
problem How red blood cells regain equilibrium after deformation.
method Gradient flow of the Canham-Helfrich functional, proving global existence and convergence for spheres and axisymmetric tori.
result Global existence and convergence of smooth solutions for spheres and axisymmetric tori under specific energy conditions.
A Lie groupoid, called \textit{material Lie groupoid}, is associated in a natural way to any elastic material. The corresponding Lie algebroid, called \textit{material algebroid}, is used to characterize the uniformity and the homogeneity properties of the material. The relation to previous results in terms of G−stru…
A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials datab…
Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature space be identified to allow reconstruction of new designs, and (2) the reconstructi…
Recognizing an object's material can inform a robot on the object's fragility or appropriate use. To estimate an object's material during manipulation, many prior works have explored the use of haptic sensing. In this paper, we explore a technique for robots to estimate the materials of objects using spectroscopy. We d…
We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumi…
Study shows incompatibility of certain scalar curvatures on manifolds.
problem Incompatibility of scalar curvatures on manifolds.
method Analyzing closed manifolds with positive Yamabe invariant and positive Morse functions.
result Existence of energetically bounded solutions for related candidate functions.
New algorithm improves materials discovery using max K-Armed Bandit.
problem Maximizing material breakthroughs in materials discovery.
method Proposed a search algorithm based on max K-Armed Bandit (MKB) for materials discovery.
result Stable performance in late search stages, outperforming other bandit algorithms.
Study shows global invertibility in nonlinear elasticity with vanishing self-repulsion term.
problem Global invertibility in nonlinear elasticity with a vanishing nonlocal self-repulsion term.
method Proves global invertibility in the Γ-limit of elastic energy with a vanishing nonlocal self-repulsion term. result Global invertibility can be obtained in the Γ-limit of the elastic energy with a vanishing nonlocal self-repulsion term. The paper introduces new uniformity and homogeneity concepts for Cosserat media.
problem Characterizing uniformity and homogeneity in Cosserat media.
method Using groupoids and smooth distributions, the authors derive three canonical equations to characterize uniformity and homogeneity.
result The paper provides a unique and maximal division of Cosserat media into uniform and second-grade parts.
FlowLLM uses LLMs and flow matching to efficiently generate novel materials.
problem Challenging material discovery due to vast chemical space.
method Combines LLMs and Riemannian flow matching to design novel crystalline materials.
result Significantly increases generation rate of stable materials and unique crystals.
Lie groupoids and their associated algebroids arise naturally in the study of the constitutive properties of continuous media. Thus, Continuum Mechanics and Differential Geometry illuminate each other in a mutual entanglement of theory and applications. Given any material property, such as the elastic energy or an inde…
Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for the investigated material space. Therefore, the development of machine learning …
4-dim intrinsic (material) Riemannian metric G of the material 4-D space-time continuum P is utilized as the characteristic of the aging processes developing in the material. Manifested through variation of basic material characteristics such as density, moduli of elasticity, yield stress, strength, and toughness.,…
In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that reflect their nature well. We perform a case study with a dataset of rare-earth…
Method reveals dissimilarity in alloys' Curie temperatures.
problem Tackles the dissimilarity between rare-earth transition metal binary alloys.
method Ensemble learning with Kernel ridge regression.
result Reveals meaningful relations between alloys' structure and Curie temperature.
We propose a machine learning approach to address a key challenge in materials science: predicting how fractures propagate in brittle materials under stress, and how these materials ultimately fail. Our methods use deep learning and train on simulation data from high-fidelity models, emulating the results of these mode…
We enhance autonomous materials research with problem-aware models.
problem Complex decision-making in autonomous materials.
method Bayesian framework, machine learning, physics-based models, operational considerations.
result Improved models reflect problem-specific structure.
Study material evolution using groupoids to track intrinsic properties.
problem Tracking material evolution without considering the whole body.
method Construct a groupoid encoding intrinsic properties and characteristic foliations.
result Define the evolution equation for material points.
A new method optimizes material discovery by balancing exploration and exploitation.
problem Substantial experimental costs and lengthy development periods in material discovery.
method Threshold-Driven UCB-EI Bayesian Optimization (TDUE-BO) method.
result TDUE-BO significantly outperforms traditional BO methods in material discovery.
Material recognition enables robots to incorporate knowledge of material properties into their interactions with everyday objects. For example, material recognition opens up opportunities for clearer communication with a robot, such as "bring me the metal coffee mug", and recognizing plastic versus metal is crucial whe…
New geometric model explains material evolution in morphogenesis.
problem Understanding non-uniform processes of material evolution.
method Groupoid theory and continuous distributions.
result Explicit equation for material distributions.
Although Bayesian Optimization (BO) has been employed for accelerating materials design in computational materials engineering, existing works are restricted to problems with quantitative variables. However, real designs of materials systems involve both qualitative and quantitative design variables representing materi…
Microstructures of a material form the bridge linking processing conditions - which can be controlled, to the material property - which is the primary interest in engineering applications. Thus a critical task in material design is establishing the processing-structure relationship, which requires domain expertise and …
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
Physics-constrained GP predicts material states under shockwave conditions.
problem Predicting material states under extreme shockwave conditions.
method Physics-constrained Gaussian Process regression with Rankine-Hugoniot constraints.
result Reproduces Hugoniot curves with satisfactory accuracy and uncertainty quantification.
New Bayesian optimization models for efficient material screening.
problem Efficiently screening materials with expensive and cheap tests.
method Flexible multi-test Bayesian optimization models with complex relationships.
result Demonstrated power on synthetic and real data.
Computer model calibration typically operates by choosing parameter values in a computer model so that the model output faithfully predicts reality. By using performance targets in place of observed data, we show that calibration techniques can be repurposed to wed engineering and material design, two processes that ar…
Framework automates microstructure image analysis for materials science.
problem Complex microstructures in materials require automated analysis.
method Combines unsupervised and supervised learning for classification and segmentation.
result Framework can automatically segment and classify micrographs.
Robot science discovers new materials faster.
problem Discovering advanced materials in complex synthesis landscapes.
method Closed-loop, active learning-driven autonomous system.
result Discovery of a novel epitaxial nanocomposite phase-change memory material.
Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i) limited availability of materials data as compared to other fields, (ii) lack of unive…