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ChemoGraph: Interactive Visual Exploration of the Chemical Space.

, , , , , and . Comput. Graph. Forum, 42 (3): 13-24 (June 2023)

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Multi-task Deep Neural Networks for Automated Extraction of Primary Site and Laterality Information from Cancer Pathology Reports., , and . INNS Conference on Big Data, volume 529 of Advances in Intelligent Systems and Computing, page 195-204. (2016)Scalable HPC and AI Infrastructure for COVID-19 Therapeutics., , , , , , , , , and 8 other author(s). CoRR, (2020)Towards a Modular Architecture for Science Factories., , , , , , , , , and 7 other author(s). CoRR, (2023)Distributed Bayesian optimization of deep reinforcement learning algorithms., , , and . J. Parallel Distributed Comput., (2020)High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor., , , , , , , , , and 20 other author(s). J. Chem. Inf. Model., 62 (1): 116-128 (2022)Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks., , , and . CoRR, (2022)Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles., , , , , , , , , and . CoRR, (2021)Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds., , and . CoRR, (2021)DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies., , , , , , , , , and 82 other author(s). CoRR, (2023)Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats., , , , , , , , , and 2 other author(s). ICMLA, page 800-807. IEEE, (2023)