FlowMM models stable crystal structures efficiently.
problem Predicting and proposing stable crystalline structures.
method Riemannian Flow Matching generalized to crystal symmetries.
result 3x more efficient at finding stable materials.
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48 results for “crystalline materials”
On structured surfaces with defects: geometry, strain incompatibility, internal stress, and natural shapescond-mat.mtrl-sci
Given a distribution of defects on a structured surface, such as those represented by 2-dimensional crystalline materials, liquid crystalline surfaces, and thin sandwiched shells, what is the resulting stress field and the deformed shape? Motivated by this concern, we first classify, and quantify, the translational, ro…
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…
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributionscs.LG
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.
The Hopf fibration has inspired any number of geometric structures in physical systems, in particular in chiral liquid crystalline materials. Because the Hopf fibration lives on the three sphere, , some method of projection or distortion must be employed to realize textures in flat space. Here, we explore…
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materialsstat.ML
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update network which allows the information exchanged between atoms to depend on the hidde…
Metric anomalies arising from a distribution of point defects (intrinsic interstitials, vacancies, point stacking faults), thermal deformation, biological growth, etc. are well known sources of material inhomogeneity and internal stress. By emphasizing the geometric nature of such anomalies we seek their representation…
New method generates equilibrium glass configurations efficiently.
problem Sampling equilibrium configurations of amorphous materials is slow and difficult.
method Riemannian stochastic interpolation framework combining Riemannian stochastic interpolant and equivariant flow matching.
result Enforcing geometric and symmetry constraints significantly improves generative performance.
Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's impressive performance in commercial applications, several unique challenges exist …
Simplifies Wulff theorem for crystalline shapes using Minkowski Theory.
problem Proving the Wulff theorem for crystalline integrands.
method Direct approach using Minkowski Theory to exploit convex properties.
result Simpler proof of the Wulff theorem for crystalline shapes.
CRYSPNet: Crystal Structure Predictions via Neural Networkcond-mat.mtrl-sci
CRYSPNet predicts crystal structures from chemical compositions.
problem Predicting crystal structures of solids is challenging and computationally expensive.
method CRYSPNet uses a neural network to predict crystal properties from chemical composition.
result CRYSPNet outperforms alternative methods and is robustly validated.
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crysta…
We formulate the laws governing the dynamics of a crystalline solid in which a continuous distribution of dislocations is present. Our formulation is based on new differential geometric concepts, which in particular relate to Lie groups. We then consider the static case, which describes crystalline bodies in equilibriu…
Paper defines untangling number to measure entanglement complexity in 3-periodic networks.
problem Measuring the complexity of entanglement in 3-periodic networks.
method Defining ground states through knot-theoretic crossing diagrams and measuring untangling number.
result Introduced untangling number as a measure of entanglement complexity.
Crystalline hexagonal curvature flow of networks: short-time, long-time and self-similar evolutionsmath.AP
Study hexagonal network evolution under curvature flow.
problem Understanding hexagonal network evolution under curvature flow.
method Proved local existence of classical solutions and classified homothetically shrinking solutions.
result Provided an example of network shrinking to a segment with multiplicity two.
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder inherent to these systems and in part to non-equilibrium effects which are difficu…
We present a novel optimization method, named the Combined Optimization Method (COM), for the joint optimization of two or more cost functions. Unlike the conventional joint optimization schemes, which try to find minima in a weighted sum of cost functions, the COM explores search space for common minima shared by all …
We prove short-time existence of φ-regular solutions to the anisotropic and crystalline curvature flow of immersed planar curves.
CHILI datasets tackle inorganic nanomaterials, advancing graph machine learning.
problem Challenges in modelling inorganic crystalline materials and nanomaterials with graph ML.
method Presented two large-scale datasets of inorganic nanomaterials, defined property and structure prediction tasks.
result Benchmarked performance of graph ML methods on inorganic nanomaterials, highlighting areas for future work.
Purely real space versions of the differential equations describing the kinematics of a dislocated crystalline medium are considered. The differential geometric structures associated with them are revealed.
RS-HDMR-GPR simplifies complex functions with machine-learned lower-dimensional terms.
problem Representing and understanding complex multidimensional functions with sparse data.
method Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR).
result Facilitates recovery of functional dependence and adds insight into input variable importance.
The study solves the isoperimetric problem for Heisenberg group norms.
problem Solving the isoperimetric problem for anisotropic norms in the Heisenberg group.
method Representation formula for perimeter, foliation property, differential equation characterization, approximation procedure.
result Characterization of isoperimetric sets as sub-Finsler analogues of Pansu's bubbles.
General area-preserving motion of polygonal curves is formulated as a system of ODEs. Solution polygonal curves belong to a prescribed polygonal class, which is similar to the admissible class used in the crystalline curvature flow. The ODEs are discretized implicitly in time keeping a given constant area speed while s…
ShotgunCSP predicts crystal structures using machine learning, achieving high accuracy with minimal computation.
problem Predicting stable or metastable crystal structures of large systems.
method Noniterative screening using transfer learning and generative models.
result ShotgunCSP achieves 93.3% accuracy in benchmark tests with 90 different crystal structures.
This paper is devoted to the problem of choosing the most suitable model of a geometrical system for describing the real crystallographic space. It has been shown that all 230 crystallographic groups used to describe the crystalline structures in a Euclidean space can be presented by elliptic motions in the closed spac…
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.
Develops Weil bundles over \( p \)-adic manifolds for arithmetic geometry.
problem Connecting differential calculus and arithmetic geometry over \( p \)-adic fields.
method Systematic theory of Weil bundles, developing analytic structures.
result Establishes canonical analytic structures on Weil bundles and their cohomological comparison.
Fermionic Finite-Group Gauge Theories and Interacting Symmetric/Crystalline Orders via Cobordismshep-th
We formulate a family of spin Topological Quantum Filed Theories (spin-TQFTs) as fermionic generalization of bosonic Dijkgraaf-Witten TQFTs. They are obtained by gauging -equivariant invertible spin-TQFTs, or, in physics language, gauging the interacting fermionic Symmetry Protected Topological states (SPTs) with a …
Data-driven topology design using a deep generative modelphysics.comp-ph
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.
Inspired by Katz-Mazur theorem on crystalline cohomology and by Eskin-Kontsevich-Zorich's numerical experiments, we conjecture that the polygon of Lyapunov spectrum lies above (or on) the Harder-Narasimhan polygon of the Hodge bundle over any Teichmüller curve. We also discuss the connections between the two polygons a…
A groupoid called material groupoid is naturally associated to any simple body . 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…
Lie groupoids and algebroids applied to the study of uniformity and homogeneity of material bodiesmath.DG
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 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…
Microstructure Representation and Reconstruction of Heterogeneous Materials via Deep Belief Network for Computational Material Designcond-mat.mtrl-sci
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…
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.
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.
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…
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptorscond-mat.mtrl-sci
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 of the material 4-D space-time continuum 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.,…
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.
Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networkscond-mat.mtrl-sci
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.
Deep learning surrogate interacting Markov chain Monte Carlo based full wave inversion scheme for properties of materials quantificationcond-mat.mtrl-sci
Deep learning speeds up material property quantification using stress waves.
problem Quantifying material properties from stress waves in complex media.
method Surrogate deep learning FWI scheme trained on random sampled properties and local minima.
result Demonstrates feasibility of deep learning for high-accuracy material property estimation.
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.