The Tencent Quantum Lab has recently introduced a new molecular dataset, called Alchemy, to facilitate the development of new machine learning models useful for chemistry and materials science. The dataset lists 12 quantum mechanical properties of 130,000+ organic molecules comprising up to 12 heavy atoms (C, N, O, S, F and Cl), sampled from the GDBMedChem database. These properties have been calculated using the open-source computational chemistry program Python-based Simulation of Chemistry Framework (PySCF). The Alchemy dataset expands on the volume and diversity of existing molecular datasets such as QM9. Please visit The contest website for full detail.
Predictions for molecular properties will be evaluated using the mean absolute error averaged over all properties. Please see the the contest website for full detail.
Please visit the the contest website for full detail.
In this multi-feature learning contest, you are asked to predict a set of 12 properties for organic molecules, given the corresponding properties for molecules from a training set. Please visit The Contest Website for full detail.
Winners of the first, second, and third place prizes must provide model documentation and code according to the Declaration of Eligibility, Non-Exclusive License, and Release form <\p>
Start: May 22, 2019, midnight
Start: Aug. 1, 2019, midnight
Start: Oct. 1, 2019, midnight
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