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Speculative thread on the possibility to make the graph undirected. It is at all possible?
Some notes and comments on this possibility:
- Edges should become undirected: no more distinction betwee…
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We would like ti import SO terms, but these currently do not align with Chebi's definition of DNA and RNA molecule.
Need new branch in EFO for SO terms and axiomatise these to either DNA o…
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Hi automl-hackers,
I feel this package could do some significant progress
on the regression front.
I can send you some chemistry-related datasets from the real-world, if you are interested.
…
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In the [Pretrained Molecular Representations](https://torchdrug.ai/docs/tutorials/pretrain.html) tutorial GIN model was passed to InfoGraph:
```model = models.InfoGraph(gin_model, separate_model=Fals…
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**Summary !!!**
- **BioModel Name**: Stokes2020 - Antibiotics discovery using deep learning approach.
- **BioModel Tag**: fair AIML, Machine learning model, Ersilia
- **Metadata Comments**:
…
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## Current list of default categories the pipeline will fetch:
* astro-ph.EP Earth and Planetary Astrophysics
* astro-ph.GA Astrophysics of Galaxies
* astro-ph.HE High …
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In eq 36 from https://journals.aps.org/prx/pdf/10.1103/PhysRevX.8.041015 the norm of the Hamiltonian is used. In fact, this Hamiltonian norm is used also in other articles that do not use plane waves,…
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https://arxiv.org/abs/1704.07555
> This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to gener…
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Question:
I don't understand why you distinguish neutral/ionic
form of a chemical compound? In solution, both species
coexist, isn't it?
Reported by: pauladematos
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needs a bit of thinking for the best design
but, in principle, we can make many pre-training tasks by translating between representations
could also be the question: are X and Y the same molec…