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Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule…

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an energy function), reinforcement learning (as they learn a policy to sample composed objects through a…

机器学习 · 计算机科学 2023-06-21 Ling Pan , Nikolay Malkin , Dinghuai Zhang , Yoshua Bengio

Recent research into solving vehicle routing problems (VRPs) has gained significant traction, particularly through the application of deep (reinforcement) learning for end-to-end solution construction. However, many current…

机器学习 · 计算机科学 2025-03-05 Ni Zhang , Jingfeng Yang , Zhiguang Cao , Xu Chi

Designing mRNA sequences is a major challenge in developing next-generation therapeutics, since it involves exploring a vast space of possible nucleotide combinations while optimizing sequence properties like stability, translation…

机器学习 · 计算机科学 2025-10-07 Aya Laajil , Abduragim Shtanchaev , Sajan Muhammad , Eric Moulines , Salem Lahlou

Graph convolutional networks (GCNs) are \emph{discriminative models} that directly model the class posterior $p(y|\mathbf{x})$ for semi-supervised classification of graph data. While being effective, as a representation learning approach,…

机器学习 · 计算机科学 2023-05-30 Tianchun Wang , Farzaneh Mirzazadeh , Xiang Zhang , Jie Chen

Generative Flow Networks (GFlowNets) learn to sample states proportional to an unnormalized reward. Despite their theoretical promise, practical training is often unstable, exhibiting severe loss spikes and mode collapse. To tackle this, we…

Although Generative Flow Networks (GFlowNets) are designed to capture multiple modes of a reward function, they often suffer from mode collapse in practice, getting trapped in early-discovered modes and requiring prolonged training to find…

机器学习 · 计算机科学 2025-11-11 Idriss Malek , Aya Laajil , Abhijith Sharma , Eric Moulines , Salem Lahlou

Generative Flow Networks (GFlowNets) are recently proposed models for learning stochastic policies that generate compositional objects by sequences of actions with the probability proportional to a given reward function. The central problem…

机器学习 · 计算机科学 2022-10-03 Anh Do , Duy Dinh , Tan Nguyen , Khuong Nguyen , Stanley Osher , Nhat Ho

In multi-agent reinforcement learning, the use of a global objective is a powerful tool for incentivising cooperation. Unfortunately, it is not sample-efficient to train individual agents with a global reward, because it does not…

机器学习 · 计算机科学 2023-06-21 Ryan Kortvelesy , Amanda Prorok

Flow-based data sets are necessary for evaluating network-based intrusion detection systems (NIDS). In this work, we propose a novel methodology for generating realistic flow-based network traffic. Our approach is based on Generative…

网络与互联网体系结构 · 计算机科学 2019-03-07 Markus Ring , Daniel Schlör , Dieter Landes , Andreas Hotho

Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training…

机器学习 · 计算机科学 2024-10-04 Rui Hu , Yifan Zhang , Zhuoran Li , Longbo Huang

Generative adversarial network (GAN) has gotten wide re-search interest in the field of deep learning. Variations of GAN have achieved competitive results on specific tasks. However, the stability of training and diversity of generated…

计算机视觉与模式识别 · 计算机科学 2018-09-07 Haoxuan You , Zhicheng Jiao , Haojun Xu , Jie Li , Ying Wang , Xinbo Gao

Multi-task reinforcement learning and meta-reinforcement learning have been developed to quickly adapt to new tasks, but they tend to focus on tasks with higher rewards and more frequent occurrences, leading to poor performance on tasks…

机器学习 · 计算机科学 2023-06-19 Xinyuan Ji , Xu Zhang , Wei Xi , Haozhi Wang , Olga Gadyatskaya , Yinchuan Li

Due to limited resources and fast economic growth, designing optimal transportation road networks with traffic simulation and validation in a cost-effective manner is vital for developing countries, where extensive manual testing is…

人工智能 · 计算机科学 2023-10-06 Zarif Ikram , Ling Pan , Dianbo Liu

Reinforcement learning has gained traction for active flow control tasks, with initial applications exploring drag mitigation via flow field augmentation around a two-dimensional cylinder. RL has since been extended to more complex…

机器学习 · 计算机科学 2025-04-01 Marius Kurz , Rohan Kaushik , Marcel Blind , Patrick Kopper , Anna Schwarz , Felix Rodach , Andrea Beck

Classification can be performed using either a discriminative or a generative learning approach. Discriminative learning consists of constructing the conditional probability of the outputs given the inputs, while generative learning…

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample…

生物大分子 · 定量生物学 2024-12-31 Hyeonah Kim , Minsu Kim , Sanghyeok Choi , Jinkyoo Park

Generative control policies have recently unlocked major progress in robotics. These methods produce action sequences via diffusion or flow matching, with training data provided by demonstrations. But existing methods come with two key…

机器人学 · 计算机科学 2026-03-09 Vince Kurtz , Joel W. Burdick

Generative Flow Networks (GFlowNets), a class of generative models over discrete and structured sample spaces, have been previously applied to the problem of inferring the marginal posterior distribution over the directed acyclic graph…

Recent advances have shown that video generation models can enhance robot learning by deriving effective robot actions through inverse dynamics. However, these methods heavily depend on the quality of generated data and struggle with…

机器人学 · 计算机科学 2025-08-18 Kelin Yu , Sheng Zhang , Harshit Soora , Furong Huang , Heng Huang , Pratap Tokekar , Ruohan Gao