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Search · four archives
3 papers · ranked by Valyu relevance
Henning Otto Brinkhaus, Kohulan Rajan, Achim Zielesny, Christoph Steinbeck
The development of deep learning-based optical chemical structure recognition (OCSR) systems has led to a need for datasets of chemical structure depictions. The diversity of the features in the training data is an important factor for the generation of deep learning systems that generalise well and are not overfit to…
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This paper presents a simplified model of iterative compound optimization in drug/agrochemical discovery. Compounds are represented as binary strings, with project evolution simulated through random bit changes. The model reproduces key statistical features of real projects, including activity distributions and…
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With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…