相关论文: What Ails Generative Structure-based Drug Design: …

Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Computational biology offers immense potential for reducing the high costs and protracted cycles of new drug development through adverse drug reaction (ADR) prediction. However, current methods remain impeded by drug data scarcity-induced…

Deep generative models have shown great promise when it comes to synthesising novel images. While they can generate images that look convincing on a higher-level, generating fine-grained details is still a challenge. In order to foster…

We challenge black-box purely deep neural approaches for molecules and graph generation, which are limited in controllability and lack formal guarantees. We introduce Neuro-Symbolic Graph Generative Modeling (NSGGM), a neurosymbolic…

Dual-target therapeutic strategies have become a compelling approach and attracted significant attention due to various benefits, such as their potential in overcoming drug resistance in cancer therapy. Considering the tremendous success…

Expressivity plays a fundamental role in evaluating deep neural networks, and it is closely related to understanding the limit of performance improvement. In this paper, we propose a three-pipeline training framework based on critical…

Score-based graph generative models (SGGMs) have proven effective in critical applications such as drug discovery and protein synthesis. However, their theoretical behavior, particularly regarding convergence, remains underexplored. Unlike…

The widespread application of Artificial Intelligence (AI) techniques has significantly influenced the development of new therapeutic agents. These computational methods can be used to design and predict the properties of generated…

Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand…

We present GNN-Suite, a robust modular framework for constructing and benchmarking Graph Neural Network (GNN) architectures in computational biology. GNN-Suite standardises experimentation and reproducibility using the Nextflow workflow to…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

Estimating causal effects in e-commerce tends to involve costly treatment assignments which can be impractical in large-scale settings. Leveraging machine learning to predict such treatment effects without actual intervention is a standard…

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…

While Graph Neural Networks (GNNs) are powerful models for learning representations on graphs, most state-of-the-art models do not have significant accuracy gain beyond two to three layers. Deep GNNs fundamentally need to address: 1).…

Graph Neural Networks (GNNs) with numerical node features and graph structure as inputs have demonstrated superior performance on various supervised learning tasks with graph data. However the numerical node features utilized by GNNs are…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Generative artificial intelligence models learn probability distributions from data and produce novel samples that capture the salient properties of their training sets. Proteins are particularly attractive for such approaches given their…

Supervised learning is limited both by the quantity and quality of the labeled data. In the field of medical record tagging, writing styles between hospitals vary drastically. The knowledge learned from one hospital might not transfer well…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…