5 citations · 5 across the 2 of their papers we have counts for
6 papers
A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"
Kevin Maik Jablonka, Fergus Mcilwaine, Susana Garcia +2
Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diver…
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt +10
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research so…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi +1
By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand…
Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited
Efrem Braun, S. Mohamad Moosavi, Berend Smit
The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theore…
The order-disorder transition in model lipid bilayers is a first-order hexatic to liquid phase transition
Shachi Katira, Kranthi K. Mandadapu, Suriyanarayanan Vaikuntanathan +2
We characterize the order-disorder transition in a model lipid bilayer using molecular dynamics simulations. We find that the ordered phase is hexatic. In particular, in-plane stru…