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### Environment
- **Qiskit Nature version**: 0.5.2
- **Python version**: 3.9
- **Operating system**: Mac OS
### What is happening?
When doing VQE calculations with the Estimators you might get re…
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I am trying to use https://qiskit.org/documentation/nature/stubs/qiskit_nature.second_q.transformers.ActiveSpaceTransformer.html to reduce a quantum chemistry problem for a more feasible computation.
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## ❓ Question and Discussion
Package management is probably one of the single biggest headaches in Python, and DeepChem has inherited this issue. As more features and dependencies are added, packag…
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### Feature request
We would like to implement a general RegexTokenizer, which gets a regex as input and tokenizes strings according to this regex.
### Motivation
In chemistry, for example, there …
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How to judge the image is consistent with SMILES?
the molecular image to SMILES，how can i judge that they are consistent?
or how to prediction the output SMILES accurate?
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I'm trying to run inference on an organic molecule of 47 atoms. I'm using the equivariant transformer pretrained on the ANI-1 dataset. I passed atomic numbers and the coordinates as tensors and am int…
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I am interested in using Clapeyron.jl to correlate experimental ternary LLE data. I can figure out how to construct a model (at least in some cases*), but I cannot figure out how to call "LLE" with t…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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We still have some time before data generation is complete, but I think this is a good time to start discussing the next stage of the project: creating ready-to-use models trained on SPICE. Here are s…