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Concurrent sequence regression and generation for molecular language modeling**
The RT is a multitask Transformer that reformulates regression as a conditional sequence modeling task. This yields a dichotomous language model that seamlessly integrates regression with property-driven conditional generation task. Further reading: arXiv preprint and GitHub development code.
Each algorithm_version
refers to one trained model. Each model can be used for two tasks, either to predict one (or multiple) properties of a molecule or to generate a molecule (given a seed molecule and a property constraint).