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Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning., , , , , и . CoRR, (2021)Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines., , , и . J. Chem. Inf. Model., 62 (4): 829-840 (2022)Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)., , и . Softw. Impacts, (2021)MEGAN: Multi-explanation Graph Attention Network., , , и . xAI (2), том 1902 из Communications in Computer and Information Science, стр. 338-360. Springer, (2023)Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation., , , , и . Mach. Learn. Sci. Technol., 1 (4): 45024 (2020)Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study, , , , , , , и . Phys. Rev. B, 95 (11): 115204 (марта 2017)Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations., и . CoRR, (2024)Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning., , , , , и . CoRR, (2023)Multiscale Simulation of Organic Electronics Via Smart Scheduling of Quantum Mechanics Computations., , , и . ICCS, том 80 из Procedia Computer Science, стр. 1244-1254. Elsevier, (2016)Graph neural networks for materials science and chemistry., , , , , , , , , и 1 other автор(ы). CoRR, (2022)