相关论文: Enhancing Molecular Design through Graph-based Top…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

Graph classification has gained significant attention due to its applications in chemistry, social networks, and bioinformatics. While Graph Neural Networks (GNNs) effectively capture local structural patterns, they often overlook global…

Real-world heterogeneous graphs are inherently noisy and usually not in the optimal graph structures for downstream tasks, which often adversely affects the performance of GRL models in downstream tasks. Although Graph Structure Learning…

Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets…

The identification of drug-target binding affinity (DTA) has attracted increasing attention in the drug discovery process due to the more specific interpretation than binary interaction prediction. Recently, numerous deep learning-based…

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…

Graph mining tasks arise from many different application domains, ranging from social networks, transportation to E-commerce, etc., which have been receiving great attention from the theoretical and algorithmic design communities in recent…

Generative design refers to computational design methods that can automatically conduct design exploration under constraints defined by designers. Among many approaches, topology optimization-based generative designs aim to explore diverse…

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…

Though graph representation learning (GRL) has made significant progress, it is still a challenge to extract and embed the rich topological structure and feature information in an adequate way. Most existing methods focus on local structure…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Graph Retrieval-Augmented Generation (GraphRAG) has emerged as a promising paradigm that organizes external knowledge into structured graphs of entities and relations, enabling large language models (LLMs) to perform complex reasoning…

In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial intelligence, particularly deep learning, have demonstrated…

Drug-target binding affinity prediction plays an important role in the early stages of drug discovery, which can infer the strength of interactions between new drugs and new targets. However, the performance of previous computational models…

Designing mutations to optimize protein thermostability remains challenging due to the complex relationship between sequence variations, structural dynamics, and thermostability, often assessed by \delta\delta G (the change in free energy…

Graph Representation Learning (GRL) can be fundamentally modeled as a physical process of seeking an energy equilibrium state for a node system on a latent manifold. However, existing Graph Neural Networks (GNNs) often suffer from…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Graph data structures offer a versatile and powerful means to model relationships and interconnections in various domains, promising substantial advantages in data representation, analysis, and visualization. In games, graph-based data…

Retrieval-Augmented Generation (RAG) mitigates hallucination in LLMs by incorporating external knowledge, but relies on chunk-based retrieval that lacks structural semantics. GraphRAG methods improve RAG by modeling knowledge as…