Using the wrong tool can make a seemingly straightforward job much harder and more time-consuming. Take mowing the lawn, for example: If you have a small yard, you might be able to run a standard push ...

We benchmark on the community-standard Dalke NN dataset (1,000 high-similarity ChEMBL pairs) — the same dataset widely used by RDKit, CDK, and the academic MCS literature. Identical SMILES input, same ...

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In this work we propose a machine learning (ML) method to aid in the diagnosis of schizophrenia using electroencephalograms (EEGs) as input data. The computational algorithm not only yields a proposal ...

Soil moisture plays a key role in the climate system by affecting rainfall and drought over land. Through its impact on temperature, humidity, and wind in the lower atmosphere, it can influence where ...

Discrete combinatorial optimization has a central role in many scientific disciplines, however, for hard problems we lack linear time algorithms that would allow us to solve very large instances.

Untargeted metabolomics experiments usually rely on tandem MS (MS/MS) to identify the thousands of compounds in a biological sample. Today, the vast majority of metabolites remain unknown. Recently, ...