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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.04601 |
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| _version_ | 1866918136043798528 |
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| author | Zhang, Han Ma, Fengji Su, Jiamin Yang, Xinyue Wang, Lei Ye, Wen-Cai Liu, Li |
| author_facet | Zhang, Han Ma, Fengji Su, Jiamin Yang, Xinyue Wang, Lei Ye, Wen-Cai Liu, Li |
| contents | Prediction for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) plays a crucial role in drug discovery and development, accelerating the screening and optimization of new drugs. Existing methods primarily rely on single-task learning (STL), which often fails to fully exploit the complementarities between tasks. Besides, it requires more computational resources while training and inference of each task independently. To address these issues, we propose a new unified Quantum-enhanced and task-Weighted Multi-Task Learning (QW-MTL) framework, specifically designed for ADMET classification tasks. Built upon the Chemprop-RDKit backbone, QW-MTL adopts quantum chemical descriptors to enrich molecular representations with additional information about the electronic structure and interactions. Meanwhile, it introduces a novel exponential task weighting scheme that combines dataset-scale priors with learnable parameters to achieve dynamic loss balancing across tasks. To the best of our knowledge, this is the first work to systematically conduct joint multi-task training across all 13 Therapeutics Data Commons (TDC) classification benchmarks, using leaderboard-style data splits to ensure a standardized and realistic evaluation setting. Extensive experimental results show that QW-MTL significantly outperforms single-task baselines on 12 out of 13 tasks, achieving high predictive performance with minimal model complexity and fast inference, demonstrating the effectiveness and efficiency of multi-task molecular learning enhanced by quantum-informed features and adaptive task weighting. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_04601 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum-Enhanced Multi-Task Learning with Learnable Weighting for Pharmacokinetic and Toxicity Prediction Zhang, Han Ma, Fengji Su, Jiamin Yang, Xinyue Wang, Lei Ye, Wen-Cai Liu, Li Machine Learning Artificial Intelligence Prediction for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) plays a crucial role in drug discovery and development, accelerating the screening and optimization of new drugs. Existing methods primarily rely on single-task learning (STL), which often fails to fully exploit the complementarities between tasks. Besides, it requires more computational resources while training and inference of each task independently. To address these issues, we propose a new unified Quantum-enhanced and task-Weighted Multi-Task Learning (QW-MTL) framework, specifically designed for ADMET classification tasks. Built upon the Chemprop-RDKit backbone, QW-MTL adopts quantum chemical descriptors to enrich molecular representations with additional information about the electronic structure and interactions. Meanwhile, it introduces a novel exponential task weighting scheme that combines dataset-scale priors with learnable parameters to achieve dynamic loss balancing across tasks. To the best of our knowledge, this is the first work to systematically conduct joint multi-task training across all 13 Therapeutics Data Commons (TDC) classification benchmarks, using leaderboard-style data splits to ensure a standardized and realistic evaluation setting. Extensive experimental results show that QW-MTL significantly outperforms single-task baselines on 12 out of 13 tasks, achieving high predictive performance with minimal model complexity and fast inference, demonstrating the effectiveness and efficiency of multi-task molecular learning enhanced by quantum-informed features and adaptive task weighting. |
| title | Quantum-Enhanced Multi-Task Learning with Learnable Weighting for Pharmacokinetic and Toxicity Prediction |
| topic | Machine Learning Artificial Intelligence |
| url | https://arxiv.org/abs/2509.04601 |