相关论文: Symmetry-Aware Actor-Critic for 3D Molecular Desig…

Inverse design of photonic integrated circuits (PICs) has traditionally relied on gradientbased optimization. However, this approach is prone to end up in local minima, which results in suboptimal design functionality. As interest in PICs…

Modeling 3D articulated objects with realistic geometry, textures, and kinematics is essential for a wide range of applications. However, existing optimization-based reconstruction methods often require dense multi-view inputs and expensive…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic…

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond…

Multi-agent reinforcement learning has been successfully applied to a number of challenging problems. Despite these empirical successes, theoretical understanding of different algorithms is lacking, primarily due to the curse of…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

In this work we describe a novel deep reinforcement learning architecture that allows multiple actions to be selected at every time-step in an efficient manner. Multi-action policies allow complex behaviours to be learnt that would…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lack of similar structural motifs in amorphous or glassy…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

We propose a fully distributed actor-critic architecture, named Diff-DAC, with application to multitask reinforcement learning (MRL). During the learning process, agents communicate their value and policy parameters to their neighbours,…

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for…

The layout design of pipelines is a critical task in the construction industry. Currently, pipeline layout is designed manually by engineers, which is time-consuming and laborious. Automating and streamlining this process can reduce the…

Triangle meshes play a crucial role in 3D applications for efficient manipulation and rendering. While auto-regressive methods generate structured meshes by predicting discrete vertex tokens, they are often constrained by limited face…

Deep Reinforcement Learning (DRL) has been extensively used to address portfolio optimization problems. The DRL agents acquire knowledge and make decisions through unsupervised interactions with their environment without requiring explicit…

Quantum algorithm design plays a crucial role in exploiting the computational advantage of quantum devices. Here we develop a deep-reinforcement-learning based approach for quantum adiabatic algorithm design. Our approach is generically…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current…