相关论文: Optimization of Molecules via Deep Reinforcement L…

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization.…

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…

Decision making for autonomous driving in urban environments is challenging due to the complexity of the road structure and the uncertainty in the behavior of diverse road users. Traditional methods consist of manually designed rules as the…

Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted. However, these methods often rely on a graph representation, ignoring 3D…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

The model-driven power allocation (PA) algorithms in the wireless cellular networks with interfering multiple-access channel (IMAC) have been investigated for decades. Nowadays, the data-driven model-free machine learning-based approaches…

Reinforcement learning (RL) algorithms have made huge progress in recent years by leveraging the power of deep neural networks (DNN). Despite the success, deep RL algorithms are known to be sample inefficient, often requiring many rounds of…

With the rapidly growing expansion in the use of UAVs, the ability to autonomously navigate in varying environments and weather conditions remains a highly desirable but as-of-yet unsolved challenge. In this work, we use Deep Reinforcement…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Molecular language modeling is an effective approach to generating novel chemical structures. However, these models do not \emph{a priori} encode certain preferences a chemist may desire. We investigate the use of fine-tuning using Direct…

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great…

Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…

Deep Reinforcement Learning has shown excellent performance in generating efficient solutions for complex tasks. However, its efficacy is often limited by static training modes and heavy reliance on vast data from stable environments. To…

This paper introduces a new scalable multi-objective deep reinforcement learning (MODRL) framework based on deep Q-networks. We develop a high-performance MODRL framework that supports both single-policy and multi-policy strategies, as well…

Reinforcement Learning (RL) has opened up new opportunities to enhance existing smart systems that generally include a complex decision-making process. However, modern RL algorithms, e.g., Deep Q-Networks (DQN), are based on deep neural…

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel…

Reinforcement learning has witnessed significant advancements, particularly with the emergence of model-based approaches. Among these, $Q$-learning has proven to be a powerful algorithm in model-free settings. However, the extension of…

The breakthrough of deep Q-Learning on different types of environments revolutionized the algorithmic design of Reinforcement Learning to introduce more stable and robust algorithms, to that end many extensions to deep Q-Learning algorithm…

We utilize hybrid quantum deep reinforcement learning to learn navigation tasks for a simple, wheeled robot in simulated environments of increasing complexity. For this, we train parameterized quantum circuits (PQCs) with two different…

The development of self-propelled particles at the micro- and the nanoscale has sparked a huge potential for future applications in active matter physics, microsurgery, and targeted drug delivery. However, while the latter applications…