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Not all problems are equally amenable to deep learning. Make sure that there is a high prior probability that your problem will benefit from deep learning. Some useful rules of thumb:
- Is there "s…
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Suppose I have an OpenFermion `InteractionOperator` and I want to measure its energy on a FQE wave function.
It appears there are two routs to do this:
1) Convert the `InteractionOperator` to …
cvjjm updated
3 years ago
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Hi, from where can I download the Candle/Pilot1 dataset. I went to **"ftp.mcs.anl.gov"** but I was able to find the file name P1B3_test_drugs.txt which is mentioned in datareader_candle_pilot.prototex…
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It was already decided to allow multiple representations (txt, json, csv, hdf...) of the new spectral library format, based on a common framework (required (meta)data, controlled vocabulary...). In th…
RalfG updated
11 months ago
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Please add a data table to the repo that includes the abundance, count, read data for Trichodesmium (any species), Noctiluca scintillans & any Chatonella, Heterosigma and Pseudochattonella species (fi…
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### Is there an existing issue for this?
- [x] I have searched the existing issues
### Feature Description
The main goal is to implement a Graph Neural Network (GNN) for predicting molecular pr…
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This is an outline of how to go about implementing a version of the functionality described in tair/ifad-frontend#22.
# Current functionality
Queries in ifad-backend are currently created by cho…
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Hi!
I had a question regarding the smiles decoding for certain combinations of tokens. Using sf.decoder("[Ring1][Branch2]") or sf.decoder("[Branch2][#Branch3]") leads to simply empty SMILES strings…
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Dear InChI Isotopologue and Isotopomer Development Team,
thanks for your initiative to develop enhanced specifications within the regular InChI standard for representing isotopic species.
We are…
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During my analysis of the API data, I noticed an inconsistency in the mapping for a specific publication. For example, when retrieving the publication with PubMed ID 31015011, the API indicates that t…