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Activity coefficients #15

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2 of 5 tasks

mwest1066 opened this issue May 8, 2024 · 0 comments

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mwest1066 commented May 8, 2024 •

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Calculate activity coefficients in TChem.

Current plan:

Add kokkos-kernels to TChem #22
Implement hard-coded MTEM in TChem #24
Convert MTEM implementation to load data from JSON/YAML files
Longer-term, investigate learning approximations like MTEM using ML from detailed models
- Implement detailed models for activity coefficients. Which ones?
- Investigate ML learning

Where do Unifac and Pdfite fit into this?

mwest1066 assigned zdaq12

This was referenced May 15, 2024

Add kokkos-kernels to TChem #22

Closed

Implement hard-coded MTEM in TChem #24

Closed

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