TED | supporting code for the paper « Perplexity-based molecule
kandi X-RAY | TED Summary
kandi X-RAY | TED Summary
TED is a Python library. TED has no bugs, it has no vulnerabilities and it has low support. However TED build file is not available. You can download it from GitHub.
This is the supporting code for the paper «Perplexity-based molecule ranking and bias estimation of chemical language models». Abstract of the paper: Chemical language models (CLMs) can be employed to design molecules with desired properties. CLMs generate new chemical structures in the form of textual representations, such as the simplified molecular input line entry systems (SMILES) strings, in a rule-free manner. However, the quality of these de novo generated molecules is difficult to assess a priori. In this study, we apply the perplexity metric to determine the degree to which the molecules generated by a CLM match the desired design objectives. This model-intrinsic score allows identifying and ranking the most promising molecular designs based on the probabilities learned by the CLM. Using perplexity to compare “greedy” (beam search) with “explorative” (multinomial sampling) methods for SMILES generation, certain advantages of multinomial sampling become apparent. Additionally, perplexity scoring is performed to identify undesired model biases introduced during model training and allows the development of a new ranking system to remove those undesired biases.
This is the supporting code for the paper «Perplexity-based molecule ranking and bias estimation of chemical language models». Abstract of the paper: Chemical language models (CLMs) can be employed to design molecules with desired properties. CLMs generate new chemical structures in the form of textual representations, such as the simplified molecular input line entry systems (SMILES) strings, in a rule-free manner. However, the quality of these de novo generated molecules is difficult to assess a priori. In this study, we apply the perplexity metric to determine the degree to which the molecules generated by a CLM match the desired design objectives. This model-intrinsic score allows identifying and ranking the most promising molecular designs based on the probabilities learned by the CLM. Using perplexity to compare “greedy” (beam search) with “explorative” (multinomial sampling) methods for SMILES generation, certain advantages of multinomial sampling become apparent. Additionally, perplexity scoring is performed to identify undesired model biases introduced during model training and allows the development of a new ranking system to remove those undesired biases.
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TED has a low active ecosystem.
It has 0 star(s) with 0 fork(s). There are 1 watchers for this library.
It had no major release in the last 6 months.
TED has no issues reported. There are no pull requests.
It has a neutral sentiment in the developer community.
The latest version of TED is current.
Quality
TED has no bugs reported.
Security
TED has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
License
TED does not have a standard license declared.
Check the repository for any license declaration and review the terms closely.
Without a license, all rights are reserved, and you cannot use the library in your applications.
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TED releases are not available. You will need to build from source code and install.
TED has no build file. You will be need to create the build yourself to build the component from source.
Installation instructions are not available. Examples and code snippets are available.
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TED Key Features
No Key Features are available at this moment for TED.
TED Examples and Code Snippets
No Code Snippets are available at this moment for TED.
Community Discussions
No Community Discussions are available at this moment for TED.Refer to stack overflow page for discussions.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install TED
You can download it from GitHub.
You can use TED like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.
You can use TED like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.
Support
For any new features, suggestions and bugs create an issue on GitHub.
If you have any questions check and ask questions on community page Stack Overflow .
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