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.
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.
Gemini uses inexpensive measurements to correct biases in expensive property evaluations.
problem Accurate estimation of materials properties using expensive measurements is hindered in scientific discovery campaigns.
method Gemini is a data-driven model that corrects systematic biases between property evaluation methods using inexpensive measurements.
result Gemini reduces the number of expensive evaluations needed for Bayesian optimization in materials discovery.
GPR enhances materials discovery by automating parameter space exploration.
problem Automating exploration of large, high-dimensional parameter spaces in materials science.
method Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels.
result Importance and benefits of tuning GPR for materials science experiments.
Bayesian optimization identifies optimal alloy formulations.
problem Accelerated discovery in materials science with autonomous systems.
method Bayesian optimization over problem formulation space.
result Framework converges on optimal alloy formulations.
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
problem Optimizing categorical variables in complex design choices like molecule selection.
method Bayesian optimization with smooth approximations to categorical distributions, incorporating expert knowledge.
result Gryffin accelerates discovery of promising molecules and materials, highlighting relevant correlations.
Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.
SANE improves exploration of noisy, multimodal functions by finding multiple optima.
problem Finding multiple optima in noisy, non-differentiable functions.
method Strategic Autonomous Non-Smooth Exploration (SANE) with a cost-driven acquisition function and human knowledge gate.
result SANE outperforms classical Bayesian optimization in discovering multiple optima.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
In this paper we propose the time-dependent generalization of an `ordinary' autonomous human biomechanics, in which total mechanical + biochemical energy is not conserved. We introduce a general framework for time-dependent biomechanics in terms of jet manifolds associated to the extended musculo-skeletal configuration…
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
Rank-based Bayesian Optimization improves molecule selection in chemical systems.
problem Optimizing chemical compounds using traditional regression models.
method Introducing Rank-based Bayesian Optimization (RBO) using ranking models.
result RBO outperforms regression-based BO, especially for rough landscapes and activity cliffs.
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.
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.
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
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…
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…
Develops active learning for Jump Gaussian Process models.
problem Optimizing experimental designs and steering data acquisition in complex systems.
method Active learning of piecewise Jump Gaussian Process (Jump GP) models, accounting for model bias.
result Demonstrates the importance of accounting for model bias in Jump GP models.
Active learning improves neutron spectroscopy experiments by automating measurement selection.
problem Efficiently searching for signals in neutron scattering experiments with limited beam time.
method Probabilistic active learning using log-Gaussian processes.
result Automated selection of informative measurements improves experimental efficiency.
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…
The study improves deep learning models for safer autonomous vehicles.
problem Robustness of deep neural network models in autonomous driving.
method Analyzes and proposes solutions for deep learning model robustness.
result Enhanced deep learning models for safer autonomous vehicles.
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…
This work improves safety validation of autonomous vehicles by finding interpretable failures.
problem Finding interpretable failures of autonomous systems in simulation.
method Signal temporal logic expressions optimized for high likelihood and human interpretability.
result Our methodology finds more interpretable failures with higher likelihood compared to baseline approaches.
Surgeons normally need surgical scissors and tissue grippers to cut through a deformable surgical tissue. The cutting accuracy depends on the skills to manipulate these two tools. Such skills are part of basic surgical skills training as in the Fundamentals of Laparoscopic Surgery. The gripper is used to pinch a point …
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…
Proves rigidity of 3D partially hyperbolic systems via autonomous dynamics.
problem Rigidity of partially hyperbolic diffeomorphisms in 3D.
method Introducing autonomous dynamical systems to prove rigidity.
result Rigidity of partially hyperbolic diffeomorphisms on 3-manifolds.
Deep learning model predicts material microstructures from processing methods.
problem Linking processing conditions to material properties for material design.
method Conditional image synthesis using Wasserstein GAN with gradient penalty.
result Deep learning model synthesizes high-quality microstructures for given cooling methods.
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.
New method integrates latent variables for Bayesian Optimization of materials with both qualitative and quantitative factors.
problem Bayesian Optimization for materials design with mixed qualitative and quantitative variables.
method Integrates latent variables for mixed-variable Gaussian process modeling within the Bayesian Optimization framework.
result LVGP provides superior modeling accuracy compared to existing methods for mixed-variable problems.
The paper reviews machine learning safety techniques for autonomous vehicles.
problem Challenges in machine learning safety for autonomous vehicles.
method Organizes practical safety techniques to complement engineering safety.
result Enhances dependability and safety of machine learning algorithms in autonomous vehicles.
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.
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 …
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…
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…
Generalizes energy-momentum method for non-autonomous Hamiltonian systems.
problem Stability analysis of non-autonomous Hamiltonian systems with symmetries.
method Develops a new approach to relative equilibrium points and stability conditions for non-autonomous systems.
result Conditions ensuring stability of relative equilibrium points in non-autonomous Hamiltonian systems.
This paper explores formal verification for autonomous systems, identifying limitations and proposing improvements.
problem Ensuring safety of autonomous systems like self-driving cars and drones.
method Formal verification techniques based on formal methods, analyzing three assumptions and their limitations.
result Preliminary work to improve the strength of evidence provided by formal verification.
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 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.
Improves material discovery through better model evaluation metrics.
problem Standard error metrics mislead in material discovery.
method Introduces Pareto shell-scope error for model evaluation.
result Novel diagnostic tools and insights for acquisition function design.
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…
The paper explores new risk models for autonomous driving.
problem Risk management and actuarial modeling for autonomous vehicles.
method Examines technical difficulties and proposes a novel risk model.
result The new model better reflects real-world driving safety.
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.