Announcing Natural Language Computation Chemistry CLI (nlcc)! @glenhocky and I have packaged some common computational chemistry tasks into a new command line tool that uses natural language instead of code via @OpenAI CODEX github.com/whitead/nlcc

8:18 PM · Sep 10, 2021

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We're trying to collect useful prompts for working in different contexts, like quantum calculations or plotting. We welcome PRs/Issues. A codex API key is required to use. If you find this interesting, read our recent perspective on it!
1/6 For the last few months @glenhocky and I have been asking what large language models (LLM) can do for chemistry. In our new preprint, we show LLMs know a bit of chemistry and can do a lot: like compute the dissociation curve of H2. arxiv.org/abs/2108.13360
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Nice work! Fascinating stuff - see a lot of potential in this
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Wow, that unit test with asserting that the sample mean of [6,7,8,9,10] is equal to 6 has pure chaotic energy.
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Well, it would if this was valid numpy, which it doesn't seem to be for numpy 1.12.2.
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So for example, it would be possible to do something like this to generate scripts for quantum calculation packages like quantum espresso, or VASP?? That would be sooo cool!
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Check the preprint. We do Gaussian and it can do psi4 and nwchem.
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Damn this is so cool!
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Oh snap! This is fantastic!
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woah! so cool
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