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

Graph neural networks (GNNs) are a widely used class of machine learning models for graph-structured data, based on local aggregation over neighbors. GNNs have close connections to logic. In particular, their expressive power is linked to…

Pre-trained models have been successful in many protein engineering tasks. Most notably, sequence-based models have achieved state-of-the-art performance on protein fitness prediction while structure-based models have been used…

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by…

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other…

Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider…

Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major bottleneck lies in the twisted probability path of…

Constructing transferable descriptors for conformation representation of molecular and biological systems finds numerous applications in drug discovery, learning-based molecular dynamics, and protein mechanism analysis. Geometric graph…

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

Searching new molecules in areas like drug discovery often starts from the core structures of candidate molecules to optimize the properties of interest. The way as such has called for a strategy of designing molecules retaining a…

Graph Neural Networks (GNNs) are widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…

Oversmoothing is a fundamental challenge in graph neural networks (GNNs): as the number of layers increases, node embeddings become increasingly similar, and model performance drops sharply. Traditionally, oversmoothing has been quantified…

Recent progress in language modeling has expanded the range of tasks that can be approached through natural language interfaces, including problems that require structured reasoning. However, it remains unclear how effectively…

Seminal works on graph neural networks have primarily targeted semi-supervised node classification problems with few observed labels and high-dimensional signals. With the development of graph networks, this setup has become a de facto…

Progress on graph foundation models is hindered by benchmark practices that conflate the contributions of node features and graph structure, making it hard to tell whether a model actually learns from connectivity, or whether it even needs…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

Recently, several Bayesian deep learning methods have been proposed for semi-supervised medical image segmentation. Although they have achieved promising results on medical benchmarks, some problems are still existing. Firstly, their…

Recent breakthroughs in generative modeling have demonstrated remarkable capabilities in molecular generation, yet the integration of comprehensive biomedical knowledge into these models has remained an untapped frontier. In this study, we…

Multispecific antibodies offer transformative therapeutic potential by engaging multiple epitopes simultaneously, yet their efficacy is an emergent property governed by complex molecular architectures. Rational design is often bottlenecked…

We analyze the performance of graph neural network (GNN) architectures from the perspective of random graph theory. Our approach promises to complement existing lenses on GNN analysis, such as combinatorial expressive power and worst-case…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…