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 multitask model



Learning to Multitask

Neural Information Processing Systems

Multitask learning has shown promising performance in many applications and many multitask models have been proposed. In order to identify an effective multitask model for a given multitask problem, we propose a learning framework called Learning to MultiTask (L2MT). To achieve the goal, L2MT exploits historical multitask experience which is organized as a training set consisting of several tuples, each of which contains a multitask problem with multiple tasks, a multitask model, and the relative test error. Based on such training set, L2MT first uses a proposed layerwise graph neural network to learn task embeddings for all the tasks in a multitask problem and then learns an estimation function to estimate the relative test error based on task embeddings and the representation of the multitask model based on a unified formulation. Given a new multitask problem, the estimation function is used to identify a suitable multitask model. Experiments on benchmark datasets show the effectiveness of the proposed L2MT framework.






Learning to Multitask

Neural Information Processing Systems

Multitask learning has shown promising performance in many applications and many multitask models have been proposed. In order to identify an effective multitask model for a given multitask problem, we propose a learning framework called Learning to MultiTask (L2MT). To achieve the goal, L2MT exploits historical multitask experience which is organized as a training set consisting of several tuples, each of which contains a multitask problem with multiple tasks, a multitask model, and the relative test error. Based on such training set, L2MT first uses a proposed layerwise graph neural network to learn task embeddings for all the tasks in a multitask problem and then learns an estimation function to estimate the relative test error based on task embeddings and the representation of the multitask model based on a unified formulation. Given a new multitask problem, the estimation function is used to identify a suitable multitask model. Experiments on benchmark datasets show the effectiveness of the proposed L2MT framework.



Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction

arXiv.org Artificial Intelligence

Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve predictions for critical drug discovery endpoints, including on-target potency and ADMET properties. Multi-task learning has previously been successfully leveraged to improve predictive models. Here, we show that enabling multitasking in finetuning of chemical pretrained graph neural network models such as Kinetic GROVER Multi-Task (KERMT), an enhanced version of the GROVER model, and Knowledge-guided Pre-training of Graph Transformer (KGPT) significantly improves performance over non-pretrained graph neural network models. Surprisingly, we find that the performance improvement from finetuning KERMT in a multitask manner is most significant at larger data sizes. Additionally, we publish two multitask ADMET data splits to enable more accurate benchmarking of multitask deep learning methods for drug property prediction. Finally, we provide an accelerated implementation of the KERMT model on GitHub, unlocking large-scale pretraining, finetuning, and inference in industrial drug discovery workflows.