Study improves materials discovery for high-entropy alloys using sparse linear models.
arXiv research
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High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify order-disorder transitions through efficient simulation and modeling of thermodynamics. I…
ML predicts alloy properties considering chemistry, processing, and data transformations.
Deep-learning CNN automates Cu alloy grain size evaluation.
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic properties. Current development of such material systems are hindered by expensive expe…
Bayesian optimization identifies optimal alloy formulations.
Method reveals dissimilarity in alloys' Curie temperatures.
Study uses AI and ML to predict and optimize corrosion resistance of aluminum alloys.
EntProp increases entropy of clean samples to generate out-of-distribution data for better DNN performance.
HAL accelerates the generation of training sets for accurate interatomic potentials.
Proves finite measure implies product structure for certain discrete subgroups.
Model predicts EMF of Ni-Mn-Ga MSMA, improved with GRNN.
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…
Inspired by work of Colding-Minicozzi on mean curvature flow, Zhang introduced a notion of entropy stability for harmonic map flow. We build further upon this work in several directions. First we prove the equivalence of entropy stability with a more computationally tractable -stability. Then, focusing on t…
Every production-recycling iteration accumulates an inevitable proportion of its matter-energy in the environment, lest the production process itself would be a system in perpetual motion, violating the second law of Thermodynamics. Such high-entropy matter depletes finite stocks of ecosystem services provided by the e…
We first analyze the integrated density of states (IDS) of periodic Schrödinger operators on an amenable covering manifold. A criterion for the continuity of the IDS at a prescribed energy is given along with examples of operators with both continuous and discontinuous IDS'. Subsequently, alloy-type perturbations of th…
We present a new method of generating mixture models for data with categorical attributes. The keys to this approach are an entropy-based density metric in categorical space and annealing of high-entropy/low-density components from an initial state with many components. Pruning of low-density components using the entro…
Scaling Bayesian optimization to high dimensions is challenging task as the global optimization of high-dimensional acquisition function can be expensive and often infeasible. Existing methods depend either on limited active variables or the additive form of the objective function. We propose a new method for high-dime…
New framework tackles deep financial reporting bottleneck by improving hallucination and coherence.
Holomorphic automorphisms on hyperkähler manifolds with high entropy are Kummer examples.
This paper proposes asal, a new GAN based active learning method that generates high entropy samples. Instead of directly annotating the synthetic samples, ASAL searches similar samples from the pool and includes them for training. Hence, the quality of new samples is high and annotations are reliable. To the best of o…
The paper presents a novel approach to direct covariance function learning for Bayesian optimisation, with particular emphasis on experimental design problems where an existing corpus of condensed knowledge is present. The method presented borrows techniques from reproducing kernel Banach space theory (specifically m-k…
A new method for sampling high-dimensional distributions overcomes overfitting.
Discriminatively trained neural classifiers can be trusted, only when the input data comes from the training distribution (in-distribution). Therefore, detecting out-of-distribution (OOD) samples is very important to avoid classification errors. In the context of OOD detection for image classification, one of the recen…
The paper explores MMPR to select diverse models for scientific insight.
Deep neural networks (DNNs) have excellent representative power and are state of the art classifiers on many tasks. However, they often do not capture their own uncertainties well making them less robust in the real world as they overconfidently extrapolate and do not notice domain shift. Gaussian processes (GPs) with …
We treat the problem of estimation of orientation parameters whose values are invariant to transformations from a spherical symmetry group. Previous work has shown that any such group-invariant distribution must satisfy a restricted finite mixture representation, which allows the orientation parameter to be estimated u…
Understanding the inductive bias of neural networks is critical to explaining their ability to generalise. Here, for one of the simplest neural networks -- a single-layer perceptron with n input neurons, one output neuron, and no threshold bias term -- we prove that upon random initialisation of weights, the a priori p…
This paper considers statistical estimation problems where the probability distribution of the observed random variable is invariant with respect to actions of a finite topological group. It is shown that any such distribution must satisfy a restricted finite mixture representation. When specialized to the case of dist…
Bayesian optimization guided by experimenter intuition and beliefs.
Paper improves deep learning for instance-level classification from label proportions.
New loss function handles uncertain constraints in CSLO problems.
We address the problem of learning hierarchical deep neural network policies for reinforcement learning. In contrast to methods that explicitly restrict or cripple lower layers of a hierarchy to force them to use higher-level modulating signals, each layer in our framework is trained to directly solve the task, but acq…
This paper introduces the MCML approach for empirically studying the learnability of relational properties that can be expressed in the well-known software design language Alloy. A key novelty of MCML is quantification of the performance of and semantic differences among trained machine learning (ML) models, specifical…
Data selection boosts fact memorization in language models.
Analyzes news graphs to predict financial market dislocations.
Dual ML approach predicts peak temperatures in AFSD, improving process optimization.
Efficiently estimates material parameter space with multifidelity Gaussian process modeling.
New method selects variables for GP regression using sparse projection.
Estimates uncertainty in bounding box regression for object detection.
Cumulative entropy regularization introduces a regulatory signal to the reinforcement learning (RL) problem that encourages policies with high-entropy actions, which is equivalent to enforcing small deviations from a uniform reference marginal policy. This has been shown to improve exploration and robustness, and it ta…
Proposes a method to handle missing inputs in Bayesian optimization.
New method uses hindsight to make exploration robust in stochastic environments.
A novel ensemble classifier improves vibration-based quality monitoring accuracy.
Self-supervised learning improves RUL prediction with limited data in fatigue damage prognosis.
In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that…
A new loss function improves neural networks' out-of-distribution detection without side effects.
In the Minority, Majority and Dollar Games (MG, MAJG, $G), synthetic agents compete for rewards, at each time-step acting in accord with the previously best-performing of their limited sets of strategies. Different components and/or aspects of real-world financial markets are modelled by these games. In the MG, agents …