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Background, dataloader slows down over time, especially when using a large number of slides; data that is persistent in memory loads quickly (case for very small number sslides), but not when training…
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**Describe the issue.**
The original and current thematic focus of this list is the application of machine learning methods to the domain of atomistic simulation. These include molecular modeling, …
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As in https://github.com/openmm/openmm-torch/issues/33, I am trying to implement a SchNet neural network into OpenMM for md simulations. I wrote the ForceModule as in https://github.com/openmm/openmm-…
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Please find below a conversation with @ceriottm , who kindly agreed (suggested, actually) to share this here as a record of the reasoning behind the current scope of the `atomistic.software` list and …
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**Problem and motivation:**
The scientific community / research software development (RSE) community also makes extensive use of awesome-like lists. These typically collect publications, re…
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**Is your feature request related to a problem? Please describe.**
In order to execute npt-simulations, the stress of the system is needed, I wonder if it is possible to implement the option to calcu…
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The name `metatensor-models` is a bit long, and there is some confusion between the code here and the code in `metatensor.torch.atomistic`.
It might be worth to pick a new name for this repo instea…
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Hi,
I'm trying to train a model using forces and energies for silicon, based on the tutorial found here: https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_03_force_models.html.
The t…
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### Overview
PMIx includes an API (`PMIx_Allocation_request`) that allows one to request scheduling operations. This RFC initiates a discussion on how best to describe the resources involved in the…