kosmos.pub

Discovery report for chem

I can test a few thousands wells of compounds per week for an activity assay via a large batched experiment. I want to make the compounds using some kind of simple coupling reactions. What are computational ways to propose the...

Discovery report for admet2

The ADMET dataset shows severe label sparsity, target skewness, and descriptor pathologies that induce model instability and bias. A minimal preprocessing pipeline-replace invalids, standardize, hard-clip, and remove a single toxic descriptor (Ipc)—restores numerical stability and improves accuracy, whereas aggressive feature...

Discovery report for RTC

This document describes a dataset of superconductors and provides a summary of discoveries related to the design of high-temperature/room-temperature superconductors. It covers charge-reservoir and oxygen-stoichiometry engineering in Hg-based multilayer cuprates, stability- and anisotropy-guided design of rare-earth iron pnictides near 50...

Discovery report for Impressive Extension Of Prior Papers

This document summarizes four discoveries related to molecular solubility prediction. The first discovery is that mechanistic complementarity between molecular representations enables specialist ensembles for solubility prediction. The second discovery is that domain shift in aqueous solubility modeling can be quantified...