alignn
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usnistgov
Atomistic Line Graph Neural Network
Hi, Thanks for this great library. I think I noticed a slight inconsistency in the code from the paper. The paper states that the ALIGNN layer first performs the edge-gated...
Hi @bdecost, When I wrote the following code based on your code to print the line graph, an incomprehensible part appeared. In the code below, among (node_i, node_j) based on...
Hello, There are currently two ways to set certain configuration variables such as keep_data_order: 1) as a command-line argument, or 2) in the config.json file. However, the way that the...
Is it possible to have the torch version of the code in place of torch-ignite? I want to go deep dive into the actual code and want to make some...
Dear maintainers, I just stumbled across your paper and found it very interesting. I was wondering whether test results on the QM9 database were compared against the other methodologies presented...
Due to GPU walltime limitation or other reasons, a job may die before completing all the requested epochs. We should have a function for restarting a job from previous checkpoint...
Benchmark ReLU vs Swish performance and workload -- I ran some informal comparisons between ReLU networks and swish networks this summer, but didn't record computational workload or run the tests...
[current version logging](https://github.com/usnistgov/alignn/blob/4e5e1ea47ae379204480e0e5a10244c158993d06/alignn/config.py#L21) assumes that code is running from a working directory under the alignn repository, and logs the current commit hash to the full configuration datafile. to support use...