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From dev environments to AI training, choose preset or custom VMs with 1–96 vCPUs and industry-leading 99.95% uptime SLA.
Compute Engine delivers high-performance virtual machines for web apps, databases, containers, and AI workloads. Choose from general-purpose, compute-optimized, or GPU/TPU-accelerated machine types—or build custom VMs to match your exact specs. With live migration and automatic failover, your workloads stay online. New customers get $300 in free credits.
Smart Thermodynamic Modeling with Graph Neural Networks
...In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive.
To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows).
More info on github repository.
...I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX!
-Tested with Kubuntu 18.04, 20.10, 22.04
-Tested with OpenSUSE Tumbleweed
-Tested with Ubuntu 20.04, 22.04
-Tested with Linux Mint 20.1 (XFCE interface)
Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. The results are ranked with respect to desired geometric constraints defined by the user. See the User's Manual for further details including a list of literature citations for example applications.
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