| HAC-Net: A hybrid attention-based convolutional neural network for highly accurate protein–ligand binding affinity prediction GW Kyro, RI Brent, VS Batista Journal of Chemical Information and Modeling 63 (7), 1947-1960, 2023 | 41 | 2023 |
| Quantum convolutional neural networks for multi-channel supervised learning AM Smaldone, GW Kyro, VS Batista Quantum Machine Intelligence 5 (2), 41, 2023 | 15 | 2023 |
| MDiGest: A Python package for describing allostery from molecular dynamics simulations F Maschietto, B Allen, GW Kyro, VS Batista The Journal of Chemical Physics 158 (21), 2023 | 15 | 2023 |
| ChemSpaceAL: An efficient active learning methodology applied to protein-specific molecular generation GW Kyro, A Morgunov, RI Brent, VS Batista Journal of Chemical Information and Modeling, 2023 | 14 | 2023 |
| Structural basis for reduced dynamics of three engineered HNH endonuclease lys-to-ala mutants for the clustered regularly interspaced short palindromic repeat (CRISPR … J Wang, E Skeens, PR Arantes, F Maschietto, B Allen, GW Kyro, GP Lisi, ... Biochemistry 61 (9), 785-794, 2022 | 13 | 2022 |
| Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase F Maschietto, UN Morzan, F Tofoleanu, A Gheeraert, A Chaudhuri, ... nature communications 14 (1), 2239, 2023 | 12 | 2023 |
| Twisting and swiveling domain motions in Cas9 to recognize target DNA duplexes, make double-strand breaks, and release cleaved duplexes J Wang, PR Arantes, M Ahsan, S Sinha, GW Kyro, F Maschietto, B Allen, ... Frontiers in molecular biosciences 9, 1072733, 2023 | 8 | 2023 |
| The landscape of computational approaches for artificial photosynthesis KR Yang, GW Kyro, VS Batista Nature Computational Science 3 (6), 504-513, 2023 | 7 | 2023 |
| CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability GW Kyro, MT Martin, ED Watt, VS Batista arXiv: DOI: https://arxiv.org/abs/2403.07632, 2024 | 4 | 2024 |
| Mapping N-to C-terminal allosteric coupling through disruption of a putative CD74 activation site in D-dopachrome tautomerase E Chen, V Widjaja, G Kyro, B Allen, P Das, VM Prahaladan, V Bhandari, ... Journal of Biological Chemistry 299 (6), 2023 | 4 | 2023 |
| T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein–Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment GW Kyro, AM Smaldone, Y Shee, C Xu, VS Batista Journal of Chemical Information and Modeling, 2025 | 2 | 2025 |
| A Model-Centric Review of Deep Learning for Protein Design GW Kyro, T Qiu, VS Batista arXiv preprint arXiv:2502.19173, 2025 | | 2025 |
| A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation AM Smaldone, Y Shee, GW Kyro, MH Farag, Z Chandani, E Kyoseva, ... arXiv preprint arXiv:2502.19214, 2025 | | 2025 |
| Hierarchical Cross-Scale Transformer Architecture for Bottom-Up Reasoning G Kyro, VS Batista Authorea Preprints, 2024 | | 2024 |
| Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries AM Smaldone, Y Shee, GW Kyro, C Xu, NP Vu, R Dutta, MH Farag, ... arXiv preprint arXiv:2409.15645, 2024 | | 2024 |
| Electrostatic networks for characterization of allosteric pathways: Allosteric paths in Cas9 apo, DNA-and RNA-bound forms F Maschietto, GW Kyro, B Allen, PR Arantes, G Palermo, GP Lisi, ... Biophysical Journal 122 (3), 31a, 2023 | | 2023 |
| The Heat is On: Temperature Increase Mimics Allosteric Signaling in Imidazole-Glycerol Phosphate Synthase F Maschietto, U Morzan, F Tofoleanu, A Gheeraert, A Chaudhuri, G Kyro, ... | | 2022 |
| Structural Basis for Reduced Dynamics of Three Engineered HNH Endonuclease Lys-to-Ala Mutants of the CRISPR-Cas9 Enzyme J Wang, E Skeens, PR Arantes, F Maschietto, B Allen, G Kyro, GP Lisi, ... Biochemistry 61, 2022 | | 2022 |
| Variable anion recognition sites in phosphorescent rhenium (I) polypyridyl-based sensors G Kyro American Chemical Society SciMeetings 1 (1), 2020 | | 2020 |
| Photophysics of Binuclear Rhenium(I) Tricarbonyl Complexes and Their Employment as Highly Sensitive Anion Sensors AJL GW Kyro http://dx.doi.org/10.13140/RG.2.2.29980.56962, 2020 | | 2020 |
