相关论文: Multi-level Self-supervised Pretraining on Composi…

Multi-task learning for molecular property prediction is becoming increasingly important in drug discovery. However, in contrast to other domains, the performance of multi-task learning in drug discovery is still not satisfying as the…

The core of self-supervised point cloud learning lies in setting up appropriate pretext tasks, to construct a pre-training framework that enables the encoder to perceive 3D objects effectively. In this paper, we integrate two prevalent…

Multimodal knowledge graph link prediction aims to improve the accuracy and efficiency of link prediction tasks for multimodal data. However, for complex multimodal information and sparse training data, it is usually difficult to achieve…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of scarce labeled molecules in the chemical space, where such…

Coarse-grained (CG) modeling simplifies molecular systems by mapping groups of atoms into representative units. However, traditional CG approaches rely on fixed mapping rules, which limit their ability to handle diverse chemical systems and…

Many real-world data can be represented as heterogeneous graphs with different types of nodes and connections. Heterogeneous graph neural network model aims to embed nodes or subgraphs into low-dimensional vector space for various…

The rapidly changing landscape of technology and industries leads to dynamic skill requirements, making it crucial for employees and employers to anticipate such shifts to maintain a competitive edge in the labor market. Existing efforts in…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Molecule representation learning is crucial for understanding and predicting molecular properties. However, conventional atom-centric models, which treat chemical bonds merely as pairwise interactions, often overlook complex bond-level…

The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experimental reference standards. Cheminformatic spectrum prediction…

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…

We present an electrocardiogram (ECG) -based emotion recognition system using self-supervised learning. Our proposed architecture consists of two main networks, a signal transformation recognition network and an emotion recognition network.…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the…

Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. With the aim of improving the accuracy of predictions, a large…

MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive…

Capturing global contextual representations by exploiting long-range pixel-pixel dependencies has shown to improve semantic segmentation performance. However, how to do this efficiently is an open question as current approaches of utilising…

Hierarchical classification (HC) assigns each object with multiple labels organized into a hierarchical structure. The existing deep learning based HC methods usually predict an instance starting from the root node until a leaf node is…