-
I want to be able to encode smiles string like [Al].[OH2+]c1ccccc1 which can have any number of molecules or fragments in the smile string.
Can chemprop encode this information giving the informati…
-
In order to facilitate processing by unrelated suites, arrays of constituents (e.g., a Volume Mixing Ratio (VMR) array) must be accompanied by an array of constituent properties where each element of …
-
There are a number of concerns regarding this work.
- [x] 1) There is little innovation in this work. The formulation is well-known. There have been numerous papers on this approach.
- [x] 2) …
-
Hi everyone,
I followed instructions in the tutorial
https://libatoms.github.io/GAP/gap_fitting_tutorial.html
everything worked fine.
In the last column of the train.xyz file, if I am not wr…
-
@jpthompson17 mentioned a neat idea that should simplify the dihedral logic.
Every dihedral (and perhaps other forces later down the road) should know how to convert itself to the canonical form. Thi…
ctk3b updated
9 years ago
-
I've been of the opinion for some time that VRS would work to provide the basic structures to support the representation of all variation types by computational systems. As such we run into the consta…
-
## Keyword: metric learning
### Sparse online relative similarity learning
- **Authors:** Dezhong Yao, Peilin Zhao, Chen Yu, Hai Jin, Bin Li
- **Subjects:** Machine Learning (cs.LG); Artificial Inte…
-
Do we want to prevent or at least warn about duplicate uploads? E.g. check some hash, and if it's really the same, then at least warn the user before committing the upload?
-
- https://www.pinecone.io/learn/vector-database/
- https://dev.to/pavanbelagatti/wtf-is-a-vector-database-a-beginners-guide-16p
- https://www.elastic.co/kr/what-is/vector-database
- https://www.e…
-
as per discussion with the Bioschema group at the Rothamsted meeting.
property: Technology (syn:Technique)
description: which data acquisition techniques were used to produce "variable measured"
…