| Molecular contrastive learning of representations via graph neural networks Y Wang, J Wang, Z Cao, A Barati Farimani Nature Machine Intelligence 4 (3), 279-287, 2022 | 655 | 2022 |
| Water desalination with two-dimensional metal–organic framework membranes Z Cao, V Liu, A Barati Farimani Nano letters 19 (12), 8638-8643, 2019 | 152 | 2019 |
| Why is Single-Layer MoS2 a More Energy Efficient Membrane for Water Desalination? Z Cao, V Liu, A Barati Farimani ACS Energy Letters 5 (7), 2217-2222, 2020 | 96 | 2020 |
| Moformer: self-supervised transformer model for metal–organic framework property prediction Z Cao, R Magar, Y Wang, A Barati Farimani Journal of the American Chemical Society 145 (5), 2958-2967, 2023 | 91 | 2023 |
| Simultaneous Electrochemical Exfoliation and Covalent Functionalization of MoS2 Membrane for Ion Sieving L Mei, Z Cao, T Ying, R Yang, H Peng, G Wang, L Zheng, Y Chen, ... Advanced Materials 34 (26), 2201416, 2022 | 77 | 2022 |
| Titanium carbide MXene for water desalination: a molecular dynamics study K Meidani, Z Cao, A Barati Farimani ACS Applied Nano Materials 4 (6), 6145-6151, 2021 | 70 | 2021 |
| Efficient water desalination with graphene nanopores obtained using artificial intelligence Y Wang, Z Cao, A Barati Farimani npj 2D Materials and Applications 5 (1), 66, 2021 | 67* | 2021 |
| DNA Detection with Single-Layer Ti3C2 MXene Nanopore P Yadav, Z Cao, A Barati Farimani ACS nano 15 (3), 4861-4869, 2021 | 57 | 2021 |
| Ozark graphene nanopore for efficient water desalination Z Cao, G Markey, A Barati Farimani The Journal of Physical Chemistry B 125 (40), 11256-11263, 2021 | 33 | 2021 |
| Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy J Yoon, Z Cao, RK Raju, Y Wang, R Burnley, AJ Gellman, AB Farimani, ... Machine Learning: Science and Technology 2 (4), 045018, 2021 | 27 | 2021 |
| Prediction of GPCR activity using machine learning P Yadav, P Mollaei, Z Cao, Y Wang, AB Farimani Computational and Structural Biotechnology Journal 20, 2564-2573, 2022 | 26 | 2022 |
| Which 2D Material is Better for DNA Detection: Graphene, MoS2, or MXene? Z Cao, P Yadav, A Barati Farimani Nano Letters 22 (19), 7874-7881, 2022 | 21 | 2022 |
| Machine Learning in Membrane Design: From Property Prediction to AI-Guided Optimization Z Cao, O Barati Farimani, J Ock, A Barati Farimani Nano Letters 24 (10), 2953-2960, 2024 | 17 | 2024 |
| PLINDER: The protein-ligand interactions dataset and evaluation resource J Durairaj, Y Adeshina, Z Cao, X Zhang, V Oleinikovas, T Duignan, ... bioRxiv, 2024.07. 17.603955, 2024 | 9 | 2024 |
| Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening Z Cao, S Sciabola, Y Wang Journal of Chemical Information and Modeling 64 (6), 1882-1891, 2024 | 7* | 2024 |
| The diffusion mechanism of water in conductive metal–organic frameworks Z Cao, AB Farimani Physical Chemistry Chemical Physics 24 (40), 24852-24859, 2022 | 5 | 2022 |
| DNA Detection Using a Single-Layer Phosphorene Nanopore JA Boyd, Z Cao, P Yadav, A Barati Farimani ACS Applied Nano Materials 6 (9), 7814-7820, 2023 | 4 | 2023 |
| Fast Water Desalination with a Graphene–MoS2 Nanoporous Heterostructure OB Farimani, Z Cao, AB Farimani ACS Applied Materials & Interfaces 16 (22), 29355, 2024 | 1 | 2024 |
| Neural network predicts ion concentration profiles under nanoconfinement Z Cao, Y Wang, C Lorsung, A Barati Farimani The Journal of Chemical Physics 159 (9), 2023 | 1 | 2023 |
| Artificial Intelligence Enhanced Water Desalination Z Cao Carnegie Mellon University, 2023 | | 2023 |
