Inverse Design of Mxenes for High-Capacity Battery Materials Using Multi-Target Machine Learning

2021 ◽  
Author(s):  
Sichao Li ◽  
Amanda Barnard
2021 ◽  
pp. 2002923
Author(s):  
Zhaocheng Liu ◽  
Dayu Zhu ◽  
Lakshmi Raju ◽  
Wenshan Cai

Nanophotonics ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 385-392
Author(s):  
Joeri Lenaerts ◽  
Hannah Pinson ◽  
Vincent Ginis

AbstractMachine learning offers the potential to revolutionize the inverse design of complex nanophotonic components. Here, we propose a novel variant of this formalism specifically suited for the design of resonant nanophotonic components. Typically, the first step of an inverse design process based on machine learning is training a neural network to approximate the non-linear mapping from a set of input parameters to a given optical system’s features. The second step starts from the desired features, e.g. a transmission spectrum, and propagates back through the trained network to find the optimal input parameters. For resonant systems, this second step corresponds to a gradient descent in a highly oscillatory loss landscape. As a result, the algorithm often converges into a local minimum. We significantly improve this method’s efficiency by adding the Fourier transform of the desired spectrum to the optimization procedure. We demonstrate our method by retrieving the optimal design parameters for desired transmission and reflection spectra of Fabry–Pérot resonators and Bragg reflectors, two canonical optical components whose functionality is based on wave interference. Our results can be extended to the optimization of more complex nanophotonic components interacting with structured incident fields.


2018 ◽  
Author(s):  
Jatin Kumar ◽  
Qianxiao Li ◽  
Karen Y.T. Tang ◽  
Tonio Buonassisi ◽  
Anibal L. Gonzalez-Oyarce ◽  
...  

<div><div><div><p>Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4°C root mean squared error (RMSE) in a temperature range of 24– 90°C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80°C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.</p></div></div></div>


2020 ◽  
Vol 28 (15) ◽  
pp. 21668
Author(s):  
Zhiqin He ◽  
Jiangbing Du ◽  
Xinyi Chen ◽  
Weihong Shen ◽  
Yuting Huang ◽  
...  

2019 ◽  
Author(s):  
Ge Liu ◽  
Haoyang Zeng ◽  
Jonas Mueller ◽  
Brandon Carter ◽  
Ziheng Wang ◽  
...  

AbstractThe precise targeting of antibodies and other protein therapeutics is required for their proper function and the elimination of deleterious off-target effects. Often the molecular structure of a therapeutic target is unknown and randomized methods are used to design antibodies without a model that relates antibody sequence to desired properties. Here we present a machine learning method that can design human Immunoglobulin G (IgG) antibodies with target affinities that are superior to candidates from phage display panning experiments within a limited design budget. We also demonstrate that machine learning can improve target-specificity by the modular composition of models from different experimental campaigns, enabling a new integrative approach to improving target specificity. Our results suggest a new path for the discovery of therapeutic molecules by demonstrating that predictive and differentiable models of antibody binding can be learned from high-throughput experimental data without the need for target structural data.SignificanceAntibody based therapeutics must meet both affinity and specificity metrics, and existing in vitro methods for meeting these metrics are based upon randomization and empirical testing. We demonstrate that with sufficient target-specific training data machine learning can suggest novel antibody variable domain sequences that are superior to those observed during training. Our machine learning method does not require any target structural information. We further show that data from disparate antibody campaigns can be combined by machine learning to improve antibody specificity.


Author(s):  
Sulagna Sarkar, PhD student ◽  
Anqi Ji ◽  
Zachary Jermain ◽  
Robert Lipton ◽  
Mark L Brongersma ◽  
...  

2022 ◽  
pp. 2111610
Author(s):  
Antonio Elia Forte ◽  
Paul Z. Hanakata ◽  
Lishuai Jin ◽  
Emilia Zari ◽  
Ahmad Zareei ◽  
...  

2022 ◽  
pp. 34-46
Author(s):  
Amtul Waheed ◽  
Jana Shafi ◽  
Saritha V.

In today's world of advanced technologies in IoT and ITS in smart cities scenarios, there are many different projections such as improved data propagation in smart roads and cooperative transportation networks, autonomous and continuously connected vehicles, and low latency applications in high capacity environments and heterogeneous connectivity and speed. This chapter presents the performance of the speed of vehicles on roadways employing machine learning methods. Input variable for each learning algorithm is the density that is measured as vehicle per mile and volume that is measured as vehicle per hour. And the result shows that the output variable is the speed that is measured as miles per hour represent the performance of each algorithm. The performance of machine learning algorithms is calculated by comparing the result of predictions made by different machine learning algorithms with true speed using the histogram. A result recommends that speed is varying according to the histogram.


Microscopy ◽  
2019 ◽  
Vol 68 (Supplement_1) ◽  
pp. i35-i35
Author(s):  
Hiromochi Tanaka ◽  
Tetsushi Watari ◽  
Takahiro Tsubouchi ◽  
Hisao Yamashige ◽  
Takashi Kato ◽  
...  

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