most citedDrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations

21 citations · 33 across the 4 of their papers we have counts for

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cs.LG2024

Towards an Information Theoretic Framework of Context-Based Offline Meta-Reinforcement Learning

Lanqing Li, Hai Zhang, Xinyu Zhang +4

As a marriage between offline RL and meta-RL, the advent of offline meta-reinforcement learning (OMRL) has shown great promise in enabling RL agents to multi-task and quickly adapt…

cs.LG20233 cited

MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction

Liang Zeng, Lanqing Li, Jian Li

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporat…

cs.LG2023

Reweighted Mixup for Subpopulation Shift

Zongbo Han, Zhipeng Liang, Fan Yang +8

Subpopulation shift exists widely in many real-world applications, which refers to the training and test distributions that contain the same subpopulation groups but with different…

cs.LG20232 cited

Deploying Offline Reinforcement Learning with Human Feedback

Ziniu Li, Ke Xu, Liu Liu +3

Reinforcement learning (RL) has shown promise for decision-making tasks in real-world applications. One practical framework involves training parameterized policy models from an of…

cs.LG2022

Handling Missing Data via Max-Entropy Regularized Graph Autoencoder

Ziqi Gao, Yifan Niu, Jiashun Cheng +6

Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation…

cs.LG202210 cited

ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery

Lanqing Li, Liang Zeng, Ziqi Gao +11

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets…