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Paper · 2312.00718 · 2023

Removing Biases from Molecular Representations via Information Maximization

arXiv · PDF · Open in the Atlas

Code that ran

We lifted 9 functions out of this paper's own repositories and ran 3 of them in a sandbox. "Ran" means the function executed on a synthesized input and returned a value. It is not a reproduction of the paper's results.

RepositoryRoleRan
uhlerlab/infocore canonical 3 of 9
FunctionStatusWhere it lives
new_drug_sampler Ran uhlerlab/infocore/GE/dataloader.py
pointer only (licence: NONE) · get_code("7f20b62725f929e6")
str2bool Ran uhlerlab/infocore/CP/utils.py
pointer only (licence: NONE) · get_code("7c508037b40522af")
uniformity_loss Ran uhlerlab/infocore/CP/metrics.py
pointer only (licence: NONE) · get_code("0a8d860dc9db241a")
cov_loss Not yet run uhlerlab/infocore/CP/metrics.py
pointer only (licence: NONE) · get_code("65944d9f277175bc")
dataset2batchsubset Not yet run uhlerlab/infocore/CP/dataloader.py
pointer only (licence: NONE) · get_code("2b516aedcfb605a6")
dataset2batchsubset Not yet run uhlerlab/infocore/GE/dataloader.py
pointer only (licence: NONE) · get_code("1b53d4547f5385d4")
dataset2cellsubset Not yet run uhlerlab/infocore/GE/dataloader.py
pointer only (licence: NONE) · get_code("54e8481670fe2a27")
dict2torch Not yet run uhlerlab/infocore/CP/utils.py
pointer only (licence: NONE) · get_code("ab613ef60aebbb62")
select_inst Not yet run uhlerlab/infocore/CP/utils.py
pointer only (licence: NONE) · get_code("7d6c7db42a39ac20")

Repositories linked to this paper

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Abstract

High-throughput drug screening -- using cell imaging or gene expression measurements as readouts of drug effect -- is a critical tool in biotechnology to assess and understand the relationship between the chemical structure and biological activity of a drug. Since large-scale screens have to be divided into multiple experiments, a key difficulty is dealing with batch effects, which can introduce systematic errors and non-biological associations in the data. We propose InfoCORE, an Information maximization approach for COnfounder REmoval, to effectively deal with batch effects and obtain refined molecular representations. InfoCORE establishes a variational lower bound on the conditional mutual information of the latent representations given a batch identifier. It adaptively reweighs samples to equalize their implied batch distribution. Extensive experiments on drug screening data reveal InfoCORE's superior performance in a multitude of tasks including molecular property prediction and molecule-phenotype retrieval. Additionally, we show results for how InfoCORE offers a versatile framework and resolves general distribution shifts and issues of data fairness by minimizing correlation with spurious features or removing sensitive attributes. The code is available at https://github.com/uhlerlab/InfoCORE.

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