Materials discovery through atomistic simulation, machine learning, and quantum computing.
Hello, I am Avanish Mishra
I am a staff scientist in the Theoretical Division at Los Alamos National Laboratory, specializing in the design of structural materials for extreme environments and functional materials for energy-to-electronics applications.
My work integrates first-principles methods (DFT, VASP, Quantum ESPRESSO) and molecular dynamics (LAMMPS) with emerging paradigms such as machine learning: including graph neural networks, generative AI, active learning, and large language models: and quantum computing (Qiskit, pySCF) to accelerate materials discovery.
I have contributed to open data infrastructure (aNANt database, JARVIS-Leaderboard, URSA) and authored 38+ peer-reviewed publications with an h-index of 19.
Ph.D. Materials Science: Indian Institute of Science, Bangalore (2014 to 2019)
M.Sc. Physics, B.Sc. Physics, Math & Chemistry: DDU Gorakhpur University
Director's Postdoc Fellow: LANL, 2022
Science in 3 (Top 30 postdocs), Kawazoe Prize, GATE all-India rank 36, CSIR-NET all-India rank 58
DFT, MD, VASP, LAMMPS, Quantum ESPRESSO
pySCF, Qiskit, ASE, GenAI, LLMs, Agentic AI
Affiliations: TMS, APS, MRS, ICME
Symposium co-organizer: TMS 2025 & 2026 AI-ICME
Leading research in materials informatics, quantum computing for chemistry, generative AI for process-structure mapping, and virtual characterization tools.
Developed physics-informed ML for grain boundary property prediction using strain functional descriptors. Selected as one of 30 postdocs for Science in 3 at LANL.
Pioneered virtual characterization tools for shock-induced deformations, phase transformation mechanisms, and diffraction fingerprinting in dynamic loading.
Dissertation: Exploration of exfoliation, functionalization and properties of MXenes via first-principles and machine learning.
The Mat-IQ team at Los Alamos National Laboratory.
Staff Scientist, Theoretical Division, LANL
Mat-IQ: Materials Intelligence & Quantum Lab
Los Alamos National Laboratory
04/2026 - present
08/2026 - present
08/2025 - present
Co-advised with Dr. Yu Zhang
06/2026 - present
Purdue University
02/2026 - 10/2026
Now at AbbVie Pharmaceuticals
06/2026 - 08/2026
Stony Brook University
Co-advised with Dr. Saryu Fensin, LANL
Five connected areas, from atoms and electrons to alloys under extreme conditions. Select one to read more.
Data-driven discovery fusing physics-based descriptors with ML models. Active learning, graph neural networks, and explainable AI for accelerated materials design.
Read moreHybrid quantum to classical strategies for correlated materials. Variational algorithms, error mitigation, and domain-specific workflows for catalysis and energy storage.
Read morePredictive models for extreme environments: fusion reactors, shock deformation, and radiation damage. Multiscale simulations from atoms to continuum.
Read moreEngineering materials from bulk to 2D: complex oxides, heterostructures, and hybrids for energy, electronics, and photonics.
Read moreComputational tools for texture analysis, diffraction simulation, and orientation relationships from atomistic data.
Read morePeer-reviewed papers from the group. The full list is on Google Scholar.
Selected papers from the group.
Rahul Somasundaram, Adela Habib, Khanh Dang, Sachin Shivakumar, Ryley G Hill, Golo Wimmer, Avanish Mishra, Aleksandra Pachalieva, Arthur Lui, Hari Viswanathan, Michael Grosskopf, Saryu Fensin, Russell Bent, Nathan DeBardeleben, Earl Lawrence
arXiv:2607.22596
A. Mishra, J. S. Carpenter, and S. J. Fensin
Physical Review Materials 10, 063602
B. Murgas, A. Mishra, N. Mathew, and A. Hunter
Journal of Applied Physics 139, 155101
P. Tsurkan, M. J. Echeverria, A. Mishra, and A. M. Dongare
Journal of Applied Physics 138, 225902
A. Mishra, B. W. Hamilton, M. S. Nitol, N. Mathew, T. C. Germann, and S. J. Fensin
Proceedings of the IEEE/CVF International Conference on Computer Vision Workshops, 3593 to 3602
M. S. Nitol, A. Mishra, S. Xu, and S. J. Fensin
Physical Review Materials 9, 063601
K. Dang, S. Suresh, A. Mishra, I. Chesser, N. Mathew, E. M. Kober, and S. J. Fensin
Scientific Data 12, 955
R. Kumar, A. K. Shringi, H. J. Wood, S. Oturak, T. S. K. Sharma, R. Chaurasiya, A. Mishra, W. M. Choi, N. Y. Doumon, I. Daboc, M. Terrones, and F. Yan
Materials Science and Engineering: R: Reports 163, 100946
A. Mishra, S. Suresh, S. J. Fensin, E. M. Kober, and N. Mathew
Physical Review Materials 8, 123605
I. Chesser, P. M. Derlet, A. Mishra, S. Paguaga, N. Mathew, K. Q. Dang, B. P. Uberuaga, A. Hunter, and S. Fensin
Physical Review Materials 8, 093606
A. Bärtschi, F. Caravelli, C. Coffrin, J. Colina, S. Eidenbenz, A. Jayakumar, S. Lawrence, M. Lee, A. Y. Lokhov, A. Mishra, S. Misra, Z. Morrell, Z. Mughal, D. Neill, A. Piryatinski, A. Scheie, M. Vuffray, and Y. Zhang
arXiv preprint
T. M. Kucinski, R. Dhall, B. Savitzky, C. L. Ophus, R. Karkee, A. Mishra, E. Dervishi, J. H. Kang, C. Lee, J. Yoo, and M. T. Pettes
ACS Nano 18, 27
K. Dang, A. Mishra, S. Suresh, E. M. Kober, N. Mathew, and S. J. Fensin
Physical Review Materials 8, 063604
K. Choudhary et al.
npj Computational Materials 10, 93
S. Parida, A. Mishra, Q. Yang, A. Dobley, C. B. Carter, and A. M. Dongare
Journal of Materials Science 59, 932
A. Mishra, K. Dang, E. M. Kober, S. J. Fensin, and N. Mathew
Materials Research Letters 11, 872
R. Kumar, J. Chen, A. Mishra, and A. M. Dongare
Scientific Reports 13, 11365
S. Galitskiy, A. Mishra, and A. M. Dongare
International Journal of Plasticity 164, 103596
C. Ching, S. Galitskiy, A. Mishra, and A. M. Dongare
Journal of Applied Physics 133, 105901
A. Mishra, K. Ma, and A. M. Dongare
Journal of Materials Science 57, 12782
A. Mishra, M. J. Echeverria, K. Ma, S. Parida, C. Chen, S. Galitskiy, and A. M. Dongare
Journal of Materials Science 57, 10549
S. Satsangi, A. Mishra, and A. K. Singh
ACS Physical Chemistry Au 2, 16
A. Mishra, J. Lind, M. Kumar, and A. M. Dongare
Journal of Applied Physics 130, 215902
M. J. Echeverria, S. Galitskiy, A. Mishra, and A. M. Dongare
Computational Materials Science 198, 110668
A. Mishra, C. Kunka, M. J. Echeverria, R. Dingreville, and A. M. Dongare
Scientific Reports 11, 9872
P. Xu, W. Rheinheimer, A. Mishra, S. N. Shuvo, Z. Qi, H. Wang, A. M. Dongare, and L. A. Stanciu
ChemElectroChem 8, 1847
S. N. Shuvo, A. M. U. Gomez, A. Mishra, W. Y. Chen, A. M. Dongare, and L. A. Stanciu
ACS Sensors 5, 2915
S. Parida, A. Mishra, J. Chen, J. Wang, C. B. Carter, and A. M. Dongare
Journal of the American Ceramic Society 103, 6603
T. Pandey, A. Nissimagoudar, A. Mishra, and A. K. Singh
Journal of Materials Chemistry A 8, 13812
N. Lertcumfu, F. N. Sayed, S. N. Shirodkar, S. Radhakrishnana, A. Mishra, G. Rujijanagul, A. K. Singh, B. I. Yakobson, C. S. Tiwary, and P. M. Ajayan
Physica Status Solidi A 1801004
N. Sethulakshmi, A. Mishra, P. M. Ajayan, Y. Kawazoe, A. Roy, A. K. Singh, and C. S. Tiwary
Materials Today 27, 107
M. Khazaei, A. Mishra, N. S. Venkataramanan, A. K. Singh, and S. Yunoki
Current Opinion in Solid State and Materials Science 23, 164
A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K.-R. Lee, and A. K. Singh
Journal of Physical Chemistry Letters 10, 780
A. C. Rajan, A. Mishra, S. Satsangi, R. Vaish, H. Mizuseki, K.-R. Lee, and A. K. Singh
Chemistry of Materials 30, 4031
R. Koizumi, S. Ozden, A. Samanta, A. P. P. Alves, A. Mishra, G. Ye, G. G. Silva, R. Vajtai, A. K. Singh, C. S. Tiwary, and P. M. Ajayan
Advanced Materials Interfaces 5, 1701113
A. Chandrasekaran, A. Mishra, and A. K. Singh
Nano Letters 17, 3290
A. Mishra, P. Srivastava, A. Carreras, I. Tanaka, H. Mizuseki, K.-R. Lee, and A. K. Singh
Journal of Physical Chemistry C 121, 18947
P. Srivastava, A. Mishra, H. Mizuseki, K.-R. Lee, and A. K. Singh
ACS Applied Materials & Interfaces 8, 24256
A. Mishra, P. Srivastava, H. Mizuseki, K.-R. Lee, and A. K. Singh
Physical Chemistry Chemical Physics 18, 11073
Open databases and tools we have built or contributed to.
Contributor to LANL's Universal Research and Scientific Agent: an AI-powered research assistant for scientific discovery.
LANL, LLM AgentPython package for virtual texture analysis from atomistic microstructures: orientation relationships, misorientations, Schmid factors.
Python, AnalysisOfficial contributor to NIST's benchmarking platform for materials science ML methods and AI models.
NIST, AI BenchmarkingIndia's first computational materials database: 23,000+ MXenes with optimized structures and electronic properties for ML training.
Database, ML-Ready, Ph.D.has moved on from Mat-IQ to join AbbVie Pharmaceuticals. Congratulations, Adam!
has joined Mat-IQ as Postdoctoral Researcher. Welcome to Mat-IQ!
Mat-IQ has published new article on role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.
We are hiring postdocs and students. Here is what is open now.
Postdoctoral research opportunities are available across computational materials science, AI/ML, atomistic simulation, and related areas.
Send your CV and a brief statement of research interests. Include 2-3 representative papers if available.
Contact about postdoc rolesGraduate research opportunities are available through LANL student programs, fellowships, and collaborative university projects.
Interested graduate students should send a short research-interest note, CV, and expected availability.
Contact about graduate rolesUndergraduate internships are suitable for students interested in computational materials science, Python-based scientific software, AI/ML, and simulation analysis.
Please include your CV/resume, coursework or coding experience, and preferred research topics.
Contact about internshipsWork at the forefront of AI + materials science at one of the world's premier research laboratories. Our group offers a unique combination of materials research, high-performance computing resources, and a collaborative, mentorship-driven environment.
Access to LANL supercomputers & quantum hardware
AI, quantum computing, physics & chemistry
Mentorship & pathways for future growth
Located in beautiful Northern New Mexico
Open to Non-sensitive Foreign Nationals, Permanent Residents, and US Citizens.
Interested in collaboration or open positions?