Dionisios G. Vlachos

Publication Activity (10 Years)

Years Active: 1997-2024
Publications (10 Years): 16

Top Topics

Chemical Reactions

Scientific Literature

Machine Learning

Top Venues

J. Chem. Inf. Model.

Comput. Phys. Commun.

Comput. Chem. Eng.

Publications

Zhaoxing Wang, Yuqing Luo, Prahalad Srinivasan, Yifan Wang, Tai-Ying Chen, Marianthi G. Ierapetritou, Dionisios G. Vlachos
Process integration and systems optimization for the hydrodeoxygenation of 5-hydroxymethylfurfural to dimethylfuran. Comput. Chem. Eng. 184 (2024)
Bharat Medasani, Sashank Kasiraju, Dionisios G. Vlachos
OpenMKM: An Open-Source C++ Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions. J. Chem. Inf. Model. 63 (11) (2023)
Xue Zong, Jonathan Lym, Dionisios G. Vlachos
Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software. Comput. Phys. Commun. 290 (2023)
Jackson W. Burns, Kevin A. Spiekermann, Himaghna Bhattacharjee, Dionisios G. Vlachos, William H. Green Jr.
Machine Learning Validation via Rational Dataset Sampling with astartes. J. Open Source Softw. 8 (91) (2023)
Siddhant M. Lambor, Sashank Kasiraju, Dionisios G. Vlachos
CKineticsDB─An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis. J. Chem. Inf. Model. 63 (14) (2023)
Himaghna Bhattacharjee, Jackson Burns, Dionisios G. Vlachos
: An accessible cheminformatics platform for similarity operations on chemicals datasets. Comput. Phys. Commun. 283 (2023)
Yue Zhang, Cong Wang, Mya Soukaseum, Dionisios G. Vlachos, Hui Fang
Unleashing the Power of Knowledge Extraction from Scientific Literature in Catalysis. J. Chem. Inf. Model. 62 (14) (2022)
Gerhard R. Wittreich, Dionisios G. Vlachos
Python Group Additivity (pGrAdd) software for estimating species thermochemical properties. Comput. Phys. Commun. 273 (2022)
Yifan Wang, Jake Kalscheur, Elvis Ebikade, Qiang Li, Dionisios G. Vlachos
LigninGraphs: lignin structure determination with multiscale graph modeling. J. Cheminformatics 14 (1) (2022)
Xue Zong, Dionisios G. Vlachos
Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning. J. Chem. Inf. Model. 62 (18) (2022)
Maximilian Cohen, Dionisios G. Vlachos
Chemical Kinetics Bayesian Inference Toolbox (CKBIT). Comput. Phys. Commun. 265 (2021)
Yifan Wang, Tai-Ying Chen, Dionisios G. Vlachos
NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering. J. Chem. Inf. Model. 61 (11) (2021)
Udit Gupta, Dionisios G. Vlachos
Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator. J. Chem. Inf. Model. 61 (7) (2021)
Udit Gupta, Dionisios G. Vlachos
Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems. SoftwareX 11 (2020)
Himaghna Bhattacharjee, Dionisios G. Vlachos
Thermochemical Data Fusion Using Graph Representation Learning. J. Chem. Inf. Model. 60 (10) (2020)
Jonathan Lym, Gerhard R. Wittreich, Dionisios G. Vlachos
A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation. Comput. Phys. Commun. 247 (2020)
Jacob A. McGill, Babatunde A. Ogunnaike, Dionisios G. Vlachos
A robust and efficient triangulation-based optimization algorithm for stochastic black-box systems. Comput. Chem. Eng. 60 (2014)
Yannis Pantazis, Markos A. Katsoulakis, Dionisios G. Vlachos
Parametric Sensitivity Analysis for Biochemical Reaction Networks based on Pathwise Information Theory CoRR (2013)
Yannis Pantazis, Markos A. Katsoulakis, Dionisios G. Vlachos
Parametric sensitivity analysis for biochemical reaction networks based on pathwise information theory. BMC Bioinform. 14 (2013)
Evangelia Kalligiannaki, Markos A. Katsoulakis, Petr Plechác, Dionisios G. Vlachos
Multilevel coarse graining and nano-pattern discovery in many particle stochastic systems. J. Comput. Phys. 231 (6) (2012)
Jacob A. McGill, Babatunde A. Ogunnaike, Dionisios G. Vlachos
Efficient gradient estimation using finite differencing and likelihood ratios for kinetic Monte Carlo simulations. J. Comput. Phys. 231 (21) (2012)
Nasser Mohieddin Abukhdeir, Dionisios G. Vlachos, Markos A. Katsoulakis, Michael Plexousakis
Long-time integration methods for mesoscopic models of pattern-forming systems. J. Comput. Phys. 230 (14) (2011)
Michail Stamatakis, Dionisios G. Vlachos
Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion. Comput. Chem. Eng. 35 (12) (2011)
Lifan Xu, Michela Taufer, Stuart Collins, Dionisios G. Vlachos
Parallelization of tau-leap coarse-grained Monte Carlo simulations on GPUs. IPDPS (2010)
Stuart Collins, Michail Stamatakis, Dionisios G. Vlachos
Adaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes. BMC Bioinform. 11 (2010)
Asawari Samant, Babatunde A. Ogunnaike, Dionisios G. Vlachos
A hybrid multiscale Monte Carlo algorithm (HyMSMC) to cope with disparity in time scales and species populations in intracellular networks. BMC Bioinform. 8 (2007)
Dionisios G. Vlachos, A. B. Mhadeshwar, Niket S. Kaisare
Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing. Comput. Chem. Eng. 30 (10-12) (2006)
Abhijit Chatterjee, Kapil Mayawala, Jeremy S. Edwards, Dionisios G. Vlachos
Time accelerated Monte Carlo simulations of biological networks using the binomial r-leap method. Bioinform. 21 (9) (2005)
M. A. Snyder, A. Chatterjee, Dionisios G. Vlachos
Net-event kinetic Monte Carlo for overcoming stiffness in spatially homogeneous and distributed systems. Comput. Chem. Eng. 29 (4) (2005)
Daniel E. Zak, Francis J. Doyle III, Dionisios G. Vlachos, James S. Schwaber
Stochastic kinetic analysis of transcriptional feedback models for circadian rhythms. CDC (2001)
Dionisios G. Vlachos
Growth of Nanophase Clusters and Potential Energy Minima: Hysteresis, Oscillations, and Phase Transitions. J. Glob. Optim. 11 (1) (1997)