Ankit Mishra Portfolio

Bio

I am currently a Ph.D candidate in the Department of Chemical Engineering, I work with Prof Priya Vashishta and Prof Aiichiro Nakano at Collaboratory of Advanced Computing and Simulations (CACS). My research work involves studying materials using Machine Learning techniques and designing high performance simulations to study various materials such as polymers, ceramics etc. My current work is focussed on accelerated design of material using Graph Neural Networks. Prior to this I have worked on designing and implementing research applications for Immersive Visualization of Materials Simulation using Virtual Reality, Active Learning Using Bayesian Optimization to find optimal energy surfaces for materials under extreme conditions, Multi-Objective Genetic Training and Uncertainty Quantification of complex material systems

I am also currently pursuing my Masters in Computer Science. I have taken courses in Object Oriented Programming, Operating Systems, Computer Networks, Web Development, Data Mining, Machine Learning, Maathematical Optimization, Probability and Statistics. I have good experience with various web development tools such React.JS, Node.JS, Express.JS. I also have considerable experience using various machine learning libraries in python such as sklearn, tensorflow, numpy, pandas etc.

Before this, I attended Indian Institute of Technology (IIT), Varanasi where I got my undergraduate degree in Chemical Engineering (in 2014).

I am originally from Varanasi, India. I started my Ph.D. in Fall 2015 and currently live in Los Angeles, California.

Education

University of Southern California

PhD in Chemical Engineering , Fall 2015 - Spring 2021

Pursuing PhD in Chemical Engineering from USC, my research primarily focuses on high throughput simulations for accelerated discovery of materials. My research work also involves active learning based material discovery framework, uncertainty quantification and multi-objective evolutionary algorithm based forcefield fitting.

University of Southern California

Masters in Computer Science , Fall 2019 - Spring 2021

Pursuing masters in computer science from USC with emphasis on developing data intensive applications for commerical and scientific use. I am also experienced at developing web based applications. Please have a look at development projects for more details.

Indian Institute of Technology, Varanasi

Bachelors in Chemical Engineering , August 2010 - May 2014

I completed by Bachelor of Technology in Chemical Engineering from prestigious IIT (BHU).

Research

Accelerated Discovery of Materials Using Graph Neural Networks

Designed a simulation framework to estimate electrical properties of polymers using Molecular Dynamics Simulation. This framework is a high throughput framework capable of handling 1000s of polymer simulations at once. Further, we used Graph Neural Networks to learn various complex features for each polymers to predict the based structures which can give desirable electrical properties.

Ankit Mishra, Pankaj Rajak, Ajinkya Deshmukh, Lihua Chen

Multi University Reseach Initiative (MURI), Summer 2019 - Spring 2020

Code

Uncertainty Quantification of Kevlar Potential Energy Surface Using Bayesian Optimization

The potential energy surface for Kevlar under shock is too complex making it challenging to find a global minima useful for its design and fabrication. Furthermore, computation on each structure is extremely costly. Thus, we employ Bayesian optimization technique to efficiently find the optimal solution.

Subodh Tiwari, Kohei Shimamura, Ankit Mishra, Fuyuki Shimojo

Project, Spring 2019

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Code

EZFF A Python based Framework for Uncertainty Quantification and Genetic Training of physical simulation

Used various Evolutionary Algorithms such as Genetic Algorithms, Particle Swarm Optimization, Differential Evolution to quantify the uncertainty involved in multi-objective optimization of general material simulations. Here, we used a famous Multi Objective Optimization library Platypus to build a framework incorporating various popular simulation software used in Materials simulations such as LAMMPS, GULP, VASP, RXMD

Aravind Krishnamoorthy and Ankit Mishra

Project, Spring 2018 - Spring 2019

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GEARS-XR: Collaborative Mixed Reality Platform for Scientific Visualization

Visualization plays a critically important role in modern scientific research project. It is a very powerful tool to express results from observation and experiments, and visually provides scientists with an intuitive overview of the results. We used "Acer Windows Mixed Reality Headsets" which has 1440x1440 resolution and 90 fps at maximum, as a head-mounted display to immersively visualize materials simulations in real time. GEARS-XR consist of three components: LAMMPS interface, multi-user component, and the rendering component. Different from any other applications, e.g., games or movies, scientific visualization require strict criteria for preciseness, which makes multi-user component and rendering component non-trivial technical building blocks.

Ankit Mishra, Vaibhav Desai, Rohan Rout and Hikaru Ibayashi

Augmented and Virtual Reality Project, Fall 2018

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Development

Burger Builder: A responsive application using ReactJS

This application is written in React.JS and bootstrapped using create-react-app. The application's backend is hosted on Firebase platform. It uses React router and redux library to efficiently route through mutli pages simultaenously storing the user data with appropriate validation.

Ankit Mishra

Project, Summer 2020

Responsive React.JS, Node.JS based news app using Guardian and NYTimes APIs

Developed responsive news app using React.JS frontend and Node.JS backend. The app was designed in various components to enhance reusability and hosted on Amazon EC2 web server. The news information for this application is fetched from Guardian and NYTimes API to get real time news data. The backend utilizes REST calls using Node and Express.Js frameworks. The styling for various components in this app is done using React-bootstrap.

Ankit Mishra and Taufeq Razzakh

Project, Spring 2020

News App using Python Flask, HTML, CSS and JS

A web app designed to display top news from Fox and CNN news using google news api. The app also has a feature to seach for news based on keywords, categories, sources and published date, This app was built using Flask backend and Javascript frontend along with AJAX for asynchronous API calls.

Ankit Mishra and Taufeq Razzakh

Project, Spring 2020

Mining of Massive Datasets, Python, Apache Spark

Implemented following data mining algorithms using Apache Spark Framework in Python:

SON Algorithm (parallel and scalable version of Apriori algorithm) to find possible combinations of frequent itemsets in yelp dataset

Community detection using Spark GraphFrames library and Girvan-Newman Algorithm

Streaming Algorithms on Yelp dataset: Bloom filtering to test existing user membership, Flajolet-Martin algorithm to estimate the number of unique users and fixed sized Reservior sampling algorithm

BFR Clustering algorithm (variant of k-means for high dimensional dataset)

Recommendation System for Yelp dataset

Implemented a hybrid recommendation system by combining item based colloborative filtering and model-based colloborative filtering (XGBregressor) to predict ratings of the yelp products. Achieved RMSE of 0.99. Utilized local sensitive hashing technique to optimize the prediction

Ankit Mishra

Fall 2020

Weenix OS Programming

Collaborated with a team of four to program the basic building blocks of an operating system: processes, threads, scheduler and scynchronization primitives (mutex).

Designed Virtual File System for managing file descriptor and system calls like open, lookup, read and write.

Implemented virtual memory mangement for managing virtual adrress space, page fault handler, fork and copy on write.

Ankit Mishra, Pankaj Rajak, Rohan Rout and Akshay Gaur

Summer 2017

Publications

Full Publication List: Google Scholar

2021

Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning

Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, Accepted, npj Computational Materials

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

Antonina Nazarova, Liqiu Yang, Kuang Liu, Ankit Mishra, Rajiv Kalia, Ken-ichi Nomura, Aiichiro Nakano, Priya Vashishta, Pankaj Rajak, Accepted, Journal of Chemical Information and Modeling

2020

Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics

Ankit Mishra, Lihua Chen, ZongZe Li, Ken-ichi Nomura, Aravind Krishnamoorthy, Shogo Fukushima, Subodh C Tiwari, Rajiv K Kalia, Aiichiro Nakano, Rampi Ramprasad, Greg Sotzing, Yang Cao, Fuyuki Shimojo, Priya Vashishta, arXiv preprint arXiv:2011.09571
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Atomistic Simulations of Biofouling and Molecular Transfer of Crosslinked Aromatic Polyamide Membrane for Desalination

Md Symon Jahan Sajib, Ying Wei, Ankit Mishra, Lin Zhang, Ken-ichi Nomura, Rajiv K Kalia, Priya Vashishta, Aiichiro Nakano, Sohail Murad, Tao Wei, Langmuir 2020, 36, 26, 7658–7668
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Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

Aravind Krishnamoorthy, Ankit Mishra, Nicholas Grabar, Nitish Baradwaj, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta, Computer Physcis Communications, 2020, 254, 107337
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2019

Hydrogen bond preserving stress release mechanism is key to the resilience of aramid fibers

Subodh C Tiwari, Kohei Shimamura, Ankit Mishra, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta, Paulo S Branicio, The Journal of Physical Chemistry B, 2019, 123, 45, 9719-9723
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Materials Genome Software Framework: Scalable Parallel Simulation, Virtual Reality Visualization and Machine Learning

Ankit Mishra, Nitish Baradwaj, Lindsay Bassman, Brandon K Horton, Subodh Tiwari, Sungwook Hong, Aravind Krishnamoorthy, Erick Moen, Pankaj Rajak, Rajiv Kalia, Aiichiro Nakano, Ken-ichi Nomura, Fuyuki Shimojo, Priya Vashishta, Proceedings of the International Conference on Scientific Computing (CSC), 2019, 125-131
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2018

Free energy of hydration and heat capacity of calcium dipicolinate in Bacillus spore cores

Ankit Mishra, Aravind Krishnamoorthy, Pankaj Rajak, Subodh Tiwari, Chunyang Sheng, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, Applied Physics Letters, 113, 11, 113702
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Multiobjective genetic training and uncertainty quantification of reactive force fields

Ankit Mishra, Sungwook Hong, Pankaj Rajak, Chunyang Sheng, Ken-ichi Nomura, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, npj Computational Materials, 4, 1, 1-7
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Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals

Pankaj Rajak, Ankit Mishra, Chunyang Sheng, Subodh Tiwari, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, Applied Physics Letters, 112, 21, 211604
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2017

Gel phase in hydrated calcium dipicolinate

Pankaj Rajak, Ankit Mishra, Chunyang Sheng, Subodh Tiwari, Aravind Krishnamoorthy, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, Applied Physics Letters, 2017, 111, 261, 213701
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2015

Assessment of ground and surface water quality along the river Varuna, Varanasi, India

Pardeep Singh, RK Chaturvedi, Ankit Mishra, Lata Kumari, Rishikesh Singh, DB Pal, Deen Dayal Giri, Nand Lal Singh, Dhanesh Tiwary, Pradeep Kumar Mishra, Environmental monitoring and assessment, 2017, 187, 4, 170
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Bio