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An Online Approach for Mining Collective Behaviors from Molecular Dynamics Simulations.

, , , and . RECOMB, volume 5541 of Lecture Notes in Computer Science, page 138-154. Springer, (2009)

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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)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)Distributed Bayesian optimization of deep reinforcement learning algorithms., , , and . J. Parallel Distributed Comput., (2020)EpiSpec: A formal specification language for parameterized agent-based models against epidemiological ground truth., , , and . ICCABS, page 1-6. IEEE Computer Society, (2014)Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats., , , , , , , , , and 2 other author(s). ICMLA, page 800-807. IEEE, (2023)DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies., , , , , , , , , and 82 other author(s). CoRR, (2023)Towards a Modular Architecture for Science Factories., , , , , , , , , and 7 other author(s). CoRR, (2023)Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles., , , , , , , , , and . CoRR, (2021)Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks., , , and . CoRR, (2022)Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds., , and . CoRR, (2021)