相关论文: Chemical-Reaction-Aware Molecule Representation Le…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Molecular editing aims to modify a given molecule to optimize desired chemical properties while preserving structural similarity. However, current approaches typically rely on string-based or continuous representations, which fail to…

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design. Typically, sequential learning (SL) schemes such as hidden…

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

In this work, we devote ourselves to the challenging task of Unsupervised Multi-view Representation Learning (UMRL), which requires learning a unified feature representation from multiple views in an unsupervised manner. Existing UMRL…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Chemical reactions are a prominent feature of molecular communication (MC) systems, with no direct parallels in wireless communications. While chemical reactions may be used inside the transmitter nodes, receiver nodes or the communication…

Developing machine learning (ML) models for yield prediction of chemical reactions has emerged as an important use case scenario in very recent years. In this space, reaction datasets present a range of challenges mostly stemming from…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…