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

Recent advances in machine learning have enabled generative models for both optimization and de novo generation of drug candidates with desired properties. Previous generative models have focused on producing SMILES strings or 2D molecular…

In the domain of continuous control, deep reinforcement learning (DRL) demonstrates promising results. However, the dependence of DRL on deep neural networks (DNNs) results in the demand for extensive data and increased computational cost.…

Existing automatic 3D image segmentation methods usually fail to meet the clinic use. Many studies have explored an interactive strategy to improve the image segmentation performance by iteratively incorporating user hints. However, the…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they maintain 2D validity and topological stability. To tackle this…

Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic…

Robust and performant controllers are essential for industrial applications. However, deriving controller parameters for complex and nonlinear systems is challenging and time-consuming. To facilitate automatic controller parametrization,…

Motivated by recent advance of machine learning using Deep Reinforcement Learning this paper proposes a modified architecture that produces more robust agents and speeds up the training process. Our architecture is based on Asynchronous…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Deep learning has achieved tremendous success in designing novel chemical compounds with desirable pharmaceutical properties. In this work, we focus on a new type of drug design problem -- generating a small "linker" to physically attach…

Emerging multi-material 3D printing techniques have paved the way for the rational design of metamaterials with not only complex geometries but also arbitrary distributions of multiple materials within those geometries. Varying the spatial…

De novo drug design is a crucial component of modern drug development, yet navigating the vast chemical space to find synthetically accessible, high-affinity candidates remains a significant challenge. Reinforcement Learning (RL) enhances…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

In this paper, we present a new intrinsically motivated actor-critic algorithm for learning continuous motor skills directly from raw visual input. Our neural architecture is composed of a critic and an actor network. Both networks receive…

In recent years machine learning (ML) took bio- and cheminformatics fields by storm, providing new solutions for a vast repertoire of problems related to protein sequence, structure, and interactions analysis. ML techniques, deep neural…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Automatic generation of computer-aided design (CAD) models is a core technology for enabling intelligence in advanced manufacturing. Existing generation methods based on large language models (LLMs) often fall short when handling complex…

Existing works based on molecular knowledge neglect the 3D geometric structure of molecules and fail to learn the high-dimensional information of medications, leading to structural confusion. Additionally, it does not extract key…