Publications

2021 (15)

54. Baishali Mullick, Rishikesh Magar, Aastha Jhunjhunwala A. Barati Farimani "Understanding Mutation Hotspots for the SARS-CoV-2 Spike Protein Using Shannon Entropy and K-Means Clustering", Computers in Biology and Medicine, 2021, 104915.



53. Zhonglin Cao, Greta Markey, A. Barati Farimani "Ozark Graphene Nanopore for Efficient Water Desalination", Physical Chemistry B, 2021.


52. Pranshu Pant, Ruchit Doshi, Pranav Bahl, A. Barati Farimani "Deep learning for reduced order modelling and efficient temporal evolution of fluid simulations", Physics of Fluid, 2021, 33, 101107.



50. Francis Ogoke, Kazem Meidani, Amirreza Hashemi, A. Barati Farimani "Graph convolutional networks applied to unstructured flow field data" Machine Learning: Science and Technology, 2021, 2, 045020.



49. Junwoong Yoon, Zhonglin Cao, Rajesh Raju, Yuyang Wang, Robert Burnley, Andrew J Gellman, A. Barati Farimani and Zachary W Ulissi "Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy", Machine Learning: Science and Technology, 2021, 2 ,045018.


48. Yuyang Wang, Zhonglin Cao, A. Barati Farimani "Efficient water desalination with graphene nanopores obtained using artificial intelligence" Nature 2D Materials, 2021, 5, Article number: 66.


47. Kazem Meidani, Zhonglin Cao, A. Barati Farimani, "Titanium Carbide MXene for Water Desalination: A Molecular Dynamics Study", ACS Applied Nano Materials, 2021, 4, 6, 6145–6151.


46. Hoaliang Jiang, Zhenguo Nie, Roselyn Yeo, A. Barati Farimani, Levent Burak Kara"StressGAN: A Generative Deep Learning Model for Two-dimensional Stress Distribution Prediction" Journal of Applied Mechanics, 2021, 88(5): 051005.


45. Francis Ogoke, A. Barati Farimani, "Thermal Control of Laser Powder Bed Fusion Using Deep Reinforcement Learning", Additive Manufacturing, 2021, 102033.


44. Angran Li, A. Barati Farimani, Yongjie Jessica Zhang"Deep Learning of Material Transport in Complex Neurite Transport" Scientific Reports, 2021, 11, Article number: 1128.


41. Prakarsh Yadav, Zhonglin Cao, A. Barati Farimani, "DNA Detection with Single-Layer Ti3C2 MXene Nanopore", ACS Nano, 2021, 15, 3, 4861–4869.

40. Rishikesh Magar, Lalit Ghule, Junhan Li, Yang Zhao and A. Barati Farimani, "FaultNet: A Deep Convolutional Neural Network for Bearing Fault Classification," IEEE Access, 2021, vol. 9, pp. 25189-25199, doi: 10.1109/ACCESS.2021.3056944.

Code: https://github.com/BaratiLab/FaultNet

2020 (6)

39. Mohammadreza Karamad, A. Barati Farimani, Rishikesh Magar, Samira Siahrostami, and Ian D. Gates "Heteroatom-Doped Transition Metal Nitrides for CO Electrochemical Reduction: A Density Functional Theory Screening Study", Journal of Physical Chemistry C, 2020,124, 48, 26344–26351.

38. Mohammad Reza Karamad, Rishikesh Magar, Yuting Shi, Samira Siahrostami, Ian D. Gates, and A. Barati Farimani "Orbital graph convolutional neural network for material property prediction", Physical Review Materials, 2020, 4, 093801.

Code: https://github.com/RishikeshMagar/OGCNN

37. Zhonglin Cao, Vincent Liu, A. Barati Farimani "Why is Single-Layer MoS2 a More Energy Efficient Membrane for Water Desalination?", ACS Energy Letters, 2020, 5, 7, 2217–2222

36. Alexander Joseph Gabourie, Saurabh Vinayak Suryavanshi, A. Barati Farimani and Eric Pop "Reduced Thermal Conductivity of Supported and Encased Monolayer and Bilayer MoS2", 2D Materials, 2020, 8, 1.

35. Paraskevi Gkeka, Gabriel Stoltz, A. Barati Farimani, Zineb Belkacemi, Michele Ceriotti, John D. Chodera, Aaron R. Dinner, Andrew L. Ferguson, Jean-Bernard Maillet, Hervé Minoux, Christine Peter, Fabio Pietrucci, Ana Silveira, Alexandre Tkatchenko, Zofia Trstanova, Rafal Wiewiora, and Tony Lelièvre "Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems", Journal of Chemical Theory and Computation, 2020, 16, 8, 4757–4775.

34. Samira Siahrostami, Santiago Jimenez Villegas, Amir Hassan Bagherzadeh Mostaghimi, Seoin Back, A. Barati Farimani , Haotian Wang, Kristin Aslaug Persson, and Joseph Montoya, "A Review on Challenges and Successes in Atomic-Scale Design of Catalysts for Electrochemical Synthesis of Hydrogen Peroxide", ACS Catalysis, 2020, 10, 14, 7495–7511.

2019 (4)

33. Zhonglin Cao, Vincent Liu, A. Barati Farimani "Water Desalination with Two-Dimensional Metal–Organic Framework Membranes", Nano Letters, 2019, 19, 12, 8638-8643.

32. Saurabh V. Suryavanshi, Alexander J. Gabourie, A. Barati Farimani, Eric Pop , "Thermal Boundary Conductance of Two-Dimensional MoS2 Interfaces", Journal of Applied Physics , 2019, 126, 055107.

31. Dilip Krishnamurthy, Hasso Weiland, A. Barati Farimani, Erin Antono, Josh Green, and Venkatasubramanian Viswanathan, "Machine Learning Based Approaches to Accelerate Energy Materials Discovery and Optimization", ACS Energy Letters., 2019, 4, pp 187–191

30. Ke Xu, Alexander J Gabourie, Arsalan Hashemi, Zheyong Fan, Ning Wei, A. Barati Farimani, Hannu-Pekka Komsa, Arkady V Krasheninnikov, Eric Pop, Tapio Ala-Nissila, "Thermal Transport in MoS2 from Molecular Dynamics using Different Empirical Potentials", Physical Review B, 99, 054303 , 2019.

Pre-CMU Publications from Stanford and Illinois

29. A. Barati Farimani, Mohammad Heiranian, N. R. Aluru, ” Identification of amino acids with sensitive nanoporous MoS2: towards machine learning-based prediction“, Nature 2D Materials, 2, 14, 2018.

28. A. Barati Farimani, Evan N. Feinberg, Vijay S. Pande “Binding Pathway of Opiates to μ Opioid Receptors Revealed by Unsupervised Machine LearningArxiv, 2018.

27. A. Barati Farimani, Joseph Gomes, Rishi Sharma, Franklin L. Lee, Vijay S. Pande, “Deep Learning Phase SegregationArxiv, 2018.

26. A. Barati Farimani, Joseph Gomes, Vijay S. Pande, “Deep Learning the Physics of Transport PhenomenaArxiv, 2017.

Highlighted in Nature Physics

25. Franklin L. Lee*, A. Barati Farimani*, Kevin L. Gu, Hongping Yan, Michael F. Toney, Zhenan Bao, and Vijay S. Pande “Solution Phase Conformation and Dynamics of Conjugated Iso-indigo-Based Donor-Acceptor Polymer Single Chains“, Journal of Physical Chemistry Letters, 8, pp 5479–5486, 2017.

24. Yoon Kyeung Lee, Ki Jun Yu, Enming Song, A. Barati Farimani, Flavia Vitale, Zhaoqian Xie, Younghee Yoon, Yerim Kim, Andrew Richardson, Haiwen Luan, Yixin Wu, Xu Xie, Timothy H. Lucas, Kaitlyn Crawford, Yongfeng Mei, Xue Feng, Yonggang Huang, Brian Litt, Narayana R. Aluru, Lan Yin, and John A. Rogers “Dissolution of Monocrystalline Silicon Nanomembranes and Their Use as Encapsulation Layers and Electrical Interfaces in Water-Soluble Electronics“, ACS Nano, 2017, 11 (12), pp 12562–12572 .

23. Evan N. Feinberg*, A. Barati Farimani*, Carlos Hernandez, Vijay S. Pande, ”Ligand-Directed Conformational Change of Opioid Receptor Revealed by Kinetic Machine Learning”, biorxiv, 2017.

22. A. Barati Farimani, Mohammad Heiranian, Kyoungmin Min, Narayana Aluru, “Antibody Subclass Detection Using Graphene Nanopore“, Journal of Physical Chemistry Letters, 8 (7), pp1670-1676, 2017.

21. A. Barati Farimani, Payam Dibaeinia, N. R. Aluru,”DNA Origami-Graphene Hybrid Nanopore for DNA Detection”, ACS Applied Material Interfaces, 9 (1), pp 92100, 2017.

*Selected as ACS Editors Choice

20. Bitna Yi, Alam Jahangir, Andrew K. Evans, Denise Briggs, Kristine Ravina, Jacqueline Ernest, A. Barati Farimani, Wenchao Sun, Jayakumar Rajadas, Michael Green, Evan N. Feinberg, Vijay S. Pande, Mehrdad Shamloo ”Discovery of novel brain permeable and G protein-biased beta-1 adrenergic receptor partial agonists for the treatment of neurocognitive disorders”,PLoS ONE, 12(7): e0180319, 2017.

19. E. Yalon, C.J. McClellan, K.K.H. Smithe, M. Muoz Rojo, R.L. Xu, S.V. Suryavanshi, A.J. Gabourie,C.M. Neumann, F. Xiong, A. Barati Farimani, E. Pop, ”Energy Dissipation in Monolayer MoS2 Electronics”, Nano Letters, 17, 3429-3433, 2017.

18. Fang, J. Zhao, K. Yu, E. Song, A. Barati Farimani , C. H. Chiang , X. Jin , Y. Xue , D. Xu , W. Du , K. J. Seo , Y. Zhong , Z. Yang , S. Won , G. Fang , S. W. Choi , S. Chaudhuri , Y. Huang , M. Ashraful Alam , J. Viventi , N.R. Aluru , J. A. Rogers, “Ultra-thin, Transferred Layers of Thermally Grown Silicon Dioxide as Biofluid Barriers for Bio-Integrated Flexible Electronic Systems“, Proceeding of National Academy of Sciences, 113, 42, 11682–11687 2016.

17. A. Barati Farimani, N. R. Aluru, “Existence of Multiple Phases of Water at Nanotube Interfaces”, Journal of Physical Chemistry C, 120,41, pp 23763–23771, 2016.

16. A. Barati Farimani, M. Heiranian, N. R. Aluru, “Nano-electro-mechanical pump: Giant pumping of water in carbon nanotubes”, Scientific Reports, 6, 26211, 2016.

15. M Heiranian, A. Barati Farimani, N.R. Aluru, “Water Desalination with a Single-Layer MoS2 Nanopore”, Nature Communications, 6, Article number 8616, 2015.

14. E. Freeman, A. Barati Farimani, N.R. Aluru, M.K. Philen, “Multiscale Modeling of an Autonomous Biomolecular Material Inspired by Cellular Mechanics”, Biomicrofluidics, 9, 064101, 2015.

13. Guru A. Venkatesan , Joonho Lee , A. Barati Farimani , Mohammad Heiranian , C. Patrick Collier , Narayana R. Aluru , Stephen A. Sarles. ”Adsorption kinetics dictate monolayer self-assembly for both lipid-in and lipid-out approaches to droplet interface bilayer formation”, Langmuir, 31 (47), pp. 12883–12893, 2015.

12. A. Barati Farimani, M. Heiranian and N. R. Aluru, “Electromechanical Signatures for DNA Sequencing through a Mechano-sensitive Nanopore”, Journal of Physical Chemistry Letters, Vol. 6, pp 650–657, 2015.

11. Lan Yin, A. Barati Farimani, Kyoungmin Min, Nandigana Vishal, Jasper Lam, Yoon Kyeung Lee, Narayana R. Aluru, John A. Rogers, “Mechanisms for Hydrolysis of Silicon Nanomembranes as Used in Bioresorbable Electronics“, Advanced Materials, 2015.

10. K. Min, A. Barati Farimani, N. R. Aluru, “Mechanically-Modulated Electronic Properties of Water-Filled Fullerenes”, MRS Communications, Volume 5, Issue 02, pp 305-310, 2015.

9. A. Barati Farimani, K. Min and N. R. Aluru, “DNA base detection using a single-layer MoS2”, ACS Nano, Vol. 8, No. 8, pp. 7914-7922, 2014.

Highlighted in Nature Nanotechnology

8. A. Barati Farimani, N. R. Aluru and E. Tajkhorshid, ”Thermodynamic insight into spontaneous hydration and rapid water permeation in aquaporins”, Applied Physics Letters, Vol. 105, No. 8, Art. No. 083702, 2014.

7. K. Min, A. Barati Farimani and N. R. Aluru, ”Mechanical behaviour of water filled C60”, Applied Physics Letters,Vol. 103, No. 26, Art. No. 263112, 2013.

6. A. Barati Farimani, Y. Wu and N. R. Aluru, ”Rotational motion of a single water molecule in a buckyball”, Physical Chemistry Chemical Physics, Vol. 15, No. 41, pp. 17993-18000, 2013.

5. B. Kumar, K. Min, M. Bashirzadeh, A. Barati Farimani, M.-H. Bae, D. Estrada, Y.D. Kim, P. Yasaei, Y.D. Park, E. Pop, N.R. Aluru, A. Salehi-Khojin, “The Role of External Defects in Chemical Sensing of Graphene Field-Effect Transistors,” Nano Letters, 2013.

4. S. M. H. Karimian, S. Izadi, A. Barati Farimani,A study on the measurement of mean velocity and its convergence in molecular dynamics simulations“.International Journal for Numerical Methods in Fluids,Vol 67, Issue 12, 2130–2140, 2011.

3. A. Barati Farimani and N. R. Aluru, “Spatial diffusion of water in carbon nanotubes: From Fickian to ballistic motion”, Journal of Physical Chemistry B, Vol. 115, No. 42, pp. 12145-12149, 2011.

2. Farimani AB, Ferreira AD, Sousa ACM. “Computational modeling of the wind erosion on a sinusoidal pile using a moving boundary method“, Geomorphology, 130 : 299–311, 2011.

1. Ferreira AD, Farimani A, Sousa ACM. “Numerical and experimental analysis of wind erosion on a sinusoidal pile“. Environmental Fluid Mechanic 11: 167-181, 2011.