Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Spenke, Florian; Balzer, Karsten; Frick, Sascha; Hartke, Bernd; Dieterich, Johannes M.

doi:10.26434/chemrxiv.5809848.v2

Cited by 1 publication

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“…Additionally, OGOLEM features advanced parallelization techniques that allow for failsafe computing distributed across strongly heterogeneous hardware 80 and for highly adaptive parallel runs that exploit traditionally inaccessible scheduling gaps. 81 Partially, existing OGOLEM algorithm concepts have been reused or adapted to the current problem. These newly implemented GA details will be briefly described in the following.…”

Section: Implementation and Methodsmentioning

confidence: 99%

Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration

Dittner

Hartke

2018

J. Chem. Theory Comput.

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The search for, and understanding of, good catalysts for chemical reactions is a central issue for chemists. Here, we present first steps toward developing a general computational framework to better support this task. This framework combines efficient, unbiased global optimization techniques with an abstract representation of the catalytic environment, to shrink the search space. To analyze the resulting catalytic embeddings, we employ dimensionality reduction and clustering techniques. This not only provides an inverse design approach to new catalytic embeddings but also illuminates the actual interactions behind catalytic effects. All this is illustrated here with a strictly electrostatic model for the environment and with two versions of a selected example reaction. We close with detailed discussions of future improvements of our framework.

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Section: Implementation and Methodsmentioning

confidence: 99%