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I think we can drop the `constant_hessian_value` in the `SplittingContext`, and always assume the constant hessians value is `1`. We just have to set the gradients value accordingly, to have consisten…
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Hello!
Is there a tutorial on how to inspect gradient/hessian calculation when using `diffrax`?
I am trying to calculate gradients and hessians, but the returned values are always `nan`s, and I …
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Could calculation of energy corrections due to the diagonal born-Oppenheimer correction be added? I'm particularly interested in geometry optimizations, so DBOC-corrected energies would be essential, …
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Hello,
I am trying to implement the LambdaRank objective in python so that I could later change the metric NDCG to one that I want.
I started by implementing it with NDCG, so that I can compare with…
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Hey there Avik!
As you may know, I have been busy developing [DifferentiationInterface.jl](https://github.com/gdalle/DifferentiationInterface.jl), and it's really starting to take shape.
I was won…
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I'm trying to calculate the minimum of a function using a `NonlinearConstraint`, and I'm using autograd to get all my derivatives. For the input to minimize itself, everything works fine. For `Nonli…
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@S-Dafarra asked about this. This derivative have the nice properties that everything boils down to a lot of 6D cross product between all the joint motion subspace vectors.
References on this:
*…
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Sketch out an API structure for how we define dynamical models including (but not limited to):
- Defining class hierarchy, interfaces, abstract classes
- How equations of motion are defined / func…
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I have a real data example
[problemData.csv](https://github.com/user-attachments/files/15961103/problemData.csv)
which involves treatment(trt), location(loc) and replication(rep, a block nested wit…
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I'm opening this issue to capture thoughts on a small library and CLI tool to aid QCArchive dataset submission for Open Force Field projects.
I'm thinking the library can do something like this:
…