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Learning on molecule graphs has become an increasingly important topic in AI for science, which takes full advantage of AI to facilitate scientific discovery. Existing solutions on modeling molecules utilize Graph Neural Networks (GNNs) to…

Machine Learning · Computer Science 2025-05-13 Limin Li , Kuo Yang , Wenjie Du , Pengkun Wang , Zhengyang Zhou , Yang Wang

Continual learning (CL) is an important technique to allow artificial neural networks to work in open environments. CL enables a system to learn new tasks without severe interference to its performance on old tasks, i.e., overcome the…

Machine Learning · Computer Science 2024-07-08 Liangxuan Guo , Yang Chen , Shan Yu

Recent advances in retrieval-augmented generation (RAG) have shown promise in enhancing recommendation systems with external knowledge. However, existing RAG-based recommenders face two critical challenges: (1) vulnerability to distribution…

Information Retrieval · Computer Science 2025-12-23 Sebastian Sun

Goal-conditioned reinforcement learning (GCRL) has a wide range of potential real-world applications, including manipulation and navigation problems in robotics. Especially in such robotics tasks, sample efficiency is of the utmost…

Machine Learning · Computer Science 2023-01-23 Bo Liu , Yihao Feng , Qiang Liu , Peter Stone

Detecting Out-of-Distribution (OOD) sensory data and covariate distribution shift aims to identify new test examples with different high-level image statistics to the captured, normal and In-Distribution (ID) set. Existing OOD detection…

Computer Vision and Pattern Recognition · Computer Science 2024-10-10 Christiaan Viviers , Amaan Valiuddin , Francisco Caetano , Lemar Abdi , Lena Filatova , Peter de With , Fons van der Sommen

Autonomous operations of robots in unknown environments are challenging due to the lack of knowledge of the dynamics of the interactions, such as the objects' movability. This work introduces a novel Causal Reinforcement Learning approach…

Reinforcement Learning (RL) faces significant challenges in adaptive healthcare interventions, such as dementia care, where data is scarce, decisions require interpretability, and underlying patient-state dynamic are complex and causal in…

Robotics · Computer Science 2025-12-02 Wenzheng Zhao , Ran Zhang , Ruth Palan Lopez , Shu-Fen Wung , Fengpei Yuan

Generative models have fundamentally reshaped the landscape of decision-making, reframing the problem from pure scalar reward maximization to high-fidelity trajectory generation and distribution matching. This paradigm shift addresses…

The integrity of training data, even when annotated by experts, is far from guaranteed, especially for non-IID datasets comprising both in- and out-of-distribution samples. In an ideal scenario, the majority of samples would be…

Machine Learning · Computer Science 2023-11-07 Zhilin Zhao , Longbing Cao , Chang-Dong Wang

The search for interpretable reinforcement learning policies is of high academic and industrial interest. Especially for industrial systems, domain experts are more likely to deploy autonomously learned controllers if they are…

Artificial Intelligence · Computer Science 2018-04-05 Daniel Hein , Steffen Udluft , Thomas A. Runkler

The generalization of model-based reinforcement learning (MBRL) methods to environments with unseen transition dynamics is an important yet challenging problem. Existing methods try to extract environment-specified information $Z$ from past…

Machine Learning · Computer Science 2022-06-10 Jixian Guo , Mingming Gong , Dacheng Tao

Causal Temporal Representation Learning (Ctrl) methods aim to identify the temporal causal dynamics of complex nonstationary temporal sequences. Despite the success of existing Ctrl methods, they require either directly observing the domain…

Machine Learning · Computer Science 2024-09-06 Xiangchen Song , Zijian Li , Guangyi Chen , Yujia Zheng , Yewen Fan , Xinshuai Dong , Kun Zhang

Deep generative models with latent variables have been used lately to learn joint representations and generative processes from multi-modal data. These two learning mechanisms can, however, conflict with each other and representations can…

Machine Learning · Computer Science 2023-01-24 Rogelio A. Mancisidor , Michael Kampffmeyer , Kjersti Aas , Robert Jenssen

In this work, we propose a novel generative method to identify the causal impact and apply it to prediction tasks. We conduct causal impact analysis using interventional and counterfactual perspectives. First, applying interventions, we…

Machine Learning · Computer Science 2025-09-03 Soma Bandyopadhyay , Sudeshna Sarkar

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

Molecular Networks · Quantitative Biology 2024-01-10 Zeyu Wang , Tianyi Jiang , Jinhuan Wang , Qi Xuan

We employ distribution regression (DR) to estimate the joint distribution of two outcome variables conditional on chosen covariates. While Bivariate Distribution Regression (BDR) is useful in a variety of settings, it is particularly…

Online continual learning (OCL) methods adapt to changing environments without forgetting past knowledge. Similarly, online time series forecasting (OTSF) is a real-world problem where data evolve in time and success depends on both rapid…

Machine Learning · Computer Science 2026-01-21 Edoardo Urettini , Daniele Atzeni , Ioanna-Yvonni Tsaknaki , Antonio Carta

We propose generative multitask learning (GMTL), a simple and scalable approach to causal representation learning for multitask learning. Our approach makes a minor change to the conventional multitask inference objective, and improves…

Machine Learning · Computer Science 2022-10-25 Taro Makino , Krzysztof J. Geras , Kyunghyun Cho

Causal discovery from observational data is challenging, especially with large datasets and complex relationships. Traditional methods often struggle with scalability and capturing global structural information. To overcome these…

Machine Learning · Computer Science 2025-07-29 Rezaur Rashid , Gabriel Terejanu

Goal-conditioned reinforcement learning (RL) is a promising direction for training agents that are capable of solving multiple tasks and reach a diverse set of objectives. How to \textit{specify} and \textit{ground} these goals in such a…