32 research outputs found
Predicting Oxide Glass Properties with Low Complexity Neural Network and Physical and Chemical Descriptors
Due to their disordered structure, glasses present a unique challenge in
predicting the composition-property relationships. Recently, several attempts
have been made to predict the glass properties using machine learning
techniques. However, these techniques have the limitations, namely, (i)
predictions are limited to the components that are present in the original
dataset, and (ii) predictions towards the extreme values of the properties,
important regions for new materials discovery, are not very reliable due to the
sparse datapoints in this region. To address these challenges, here we present
a low complexity neural network (LCNN) that provides improved performance in
predicting the properties of oxide glasses. In addition, we combine the LCNN
with physical and chemical descriptors that allow the development of universal
models that can provide predictions for components beyond the training set. By
training on a large dataset (~50000) of glass components, we show the LCNN
outperforms state-of-the-art algorithms such as XGBoost. In addition, we
interpret the LCNN models using Shapely additive explanations to gain insights
into the role played by the descriptors in governing the property. Finally, we
demonstrate the universality of the LCNN models by predicting the properties
for glasses with new components that were not present in the original training
set. Altogether, the present approach provides a promising direction towards
accelerated discovery of novel glass compositions.Comment: 15 pages, 3 figure
Discovering Symbolic Laws Directly from Trajectories with Hamiltonian Graph Neural Networks
The time evolution of physical systems is described by differential
equations, which depend on abstract quantities like energy and force.
Traditionally, these quantities are derived as functionals based on observables
such as positions and velocities. Discovering these governing symbolic laws is
the key to comprehending the interactions in nature. Here, we present a
Hamiltonian graph neural network (HGNN), a physics-enforced GNN that learns the
dynamics of systems directly from their trajectory. We demonstrate the
performance of HGNN on n-springs, n-pendulums, gravitational systems, and
binary Lennard Jones systems; HGNN learns the dynamics in excellent agreement
with the ground truth from small amounts of data. We also evaluate the ability
of HGNN to generalize to larger system sizes, and to hybrid spring-pendulum
system that is a combination of two original systems (spring and pendulum) on
which the models are trained independently. Finally, employing symbolic
regression on the learned HGNN, we infer the underlying equations relating the
energy functionals, even for complex systems such as the binary Lennard-Jones
liquid. Our framework facilitates the interpretable discovery of interaction
laws directly from physical system trajectories. Furthermore, this approach can
be extended to other systems with topology-dependent dynamics, such as cells,
polydisperse gels, or deformable bodies
Revolutionizing physics: a comprehensive survey of machine learning applications
In the context of the 21st century and the fourth industrial revolution, the substantial proliferation of data has established it as a valuable resource, fostering enhanced computational capabilities across scientific disciplines, including physics. The integration of Machine Learning stands as a prominent solution to unravel the intricacies inherent to scientific data. While diverse machine learning algorithms find utility in various branches of physics, there exists a need for a systematic framework for the application of Machine Learning to the field. This review offers a comprehensive exploration of the fundamental principles and algorithms of Machine Learning, with a focus on their implementation within distinct domains of physics. The review delves into the contemporary trends of Machine Learning application in condensed matter physics, biophysics, astrophysics, material science, and addresses emerging challenges. The potential for Machine Learning to revolutionize the comprehension of intricate physical phenomena is underscored. Nevertheless, persisting challenges in the form of more efficient and precise algorithm development are acknowledged within this review
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