Pankaj Rajak

发表

Active learning for accelerated design of layered materials

Patrick Huck, Kristin A. Persson, Muratahan Aykol, 2018, npj Computational Materials.

Meta-Regularization by Enforcing Mutual-Exclusiveness

Shubham Shrivastava, Pankaj Rajak, Edwin Pan, 2020 .

Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2019 .

Multiobjective genetic training and uncertainty quantification of reactive force fields

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2018, npj Computational Materials.

QXMD: An open-source program for nonadiabatic quantum molecular dynamics

Shogo Fukushima, Rajiv K. Kalia, Kohei Shimamura, 2019, SoftwareX.

In Situ Multiobjective Genetic-Algorithm Workflow for Training and Uncertainty Quantification of Reactive Molecular-Dynamics Force Fields

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2018 .

Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials

Rajiv K. Kalia, Sungwook Hong, Priya Vashishta, 2018, 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).

Neural Network Molecular Dynamics at Scale

Rajiv K. Kalia, Ken-ichi Nomura, Pankaj Rajak, 2020, 2020 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Generative and Reinforcement Learning assisted Material Design

Pankaj Rajak, 2020 .

A high-throughput multiobjective genetic-algorithm workflow for in situ training of reactive molecular-dynamics force fields

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2016, SpringSim.

Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning pdf

Rajiv K. Kalia, Pankaj Rajak, Aiichiro Nakano, 2020, ArXiv.

Divide-Conquer-Recombine: An Algorithmic Pathway toward Metascalability

Rajiv K. Kalia, Kohei Shimamura, Aiichiro Nakano, 2014 .

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

Rajiv K. Kalia, Priya Vashishta, Ken-ichi Nomura, 2020, SoftwareX.

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Putt Sakdhnagool, Shogo Fukushima, Priya Vashishta, 2020, HPC Asia.

Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics

Shogo Fukushima, Rajiv K. Kalia, Priya Vashishta, 2021, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2021, J. Chem. Inf. Model..

Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases.

Priya Vashishta, Aiichiro Nakano, Pankaj Rajak, 2019, The journal of physical chemistry letters.

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces.

Priya Vashishta, Aiichiro Nakano, Fuyuki Shimojo, 2017, Nano letters.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations.

Priya Vashishta, Kohei Shimamura, Aiichiro Nakano, 2014, The Journal of chemical physics.

Nanoscopic mechanisms of singlet fission in amorphous molecular solid

Aiichiro Nakano, Fuyuki Shimojo, Pankaj Rajak, 2013 .

Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures

Kristin A. Persson, Muratahan Aykol, David J. Singh, 2018, MRS Advances.

Pareto-optimal analysis of Zn-coated Fe in the presence of dislocations using genetic algorithms

Nirupam Chakraborti, Baidurya Bhattacharya, Sudipto Ghosh, 2012 .

Neural Network Analysis of Dynamic Fracture in a Layered Material

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2019, MRS Advances.

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

Priya Vashishta, Kohei Shimamura, Ying Li, 2016, Scientific Reports.

Phases in Zn-coated Fe analyzed through an evolutionary meta-model and multi-objective Genetic Algorithms

Nirupam Chakraborti, Baidurya Bhattacharya, Sumitesh Das, 2011 .

Computational Synthesis of MoS 2 Layers by Reactive Molecular Dynamics Simulations : Initial Sul fi dation of MoO 3 Surfaces

Rajiv K. Kalia, Priya Vashishta, Sungwook Hong, 2017 .

Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018 .