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

The integration of Large Language Models (LLMs) with Graph Representation Learning (GRL) marks a significant evolution in analyzing complex data structures. This collaboration harnesses the sophisticated linguistic capabilities of LLMs to…

Graph Representation Learning (GRL) methods have impacted fields from chemistry to social science. However, their algorithmic implementations are specialized to specific use-cases e.g.message passing methods are run differently from node…

Large Language Models (LLMs) are emerging as versatile foundation models for computational chemistry, handling bidirectional tasks like reaction prediction and retrosynthesis. However, these models often lack round-trip consistency. For…

This paper presents Grammar Reinforcement Learning (GRL), a reinforcement learning algorithm that uses Monte Carlo Tree Search (MCTS) and a transformer architecture that models a Pushdown Automaton (PDA) within a context-free grammar (CFG)…

Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention.…

Reinforcement learning (RL) has been widely applied to dynamic routing, modulation and spectrum assignment (RMSA) in optical networks, yet no prior work has trained a transformer model for this task. We attribute this to the high data and…

In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility,…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Attempting to fully exploit the rich information of topological structure and node features for attributed graph, we introduce self-supervised learning mechanism to graph representation learning and propose a novel Self-supervised Consensus…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Tabular data is one of the most widely used data formats across various domains such as bioinformatics, healthcare, and marketing. As artificial intelligence moves towards a data-centric perspective, improving data quality is essential for…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Deep Reinforcement Learning (DRL) has shown a dramatic improvement in decision-making and automated control problems. Consequently, DRL represents a promising technique to efficiently solve many relevant optimization problems (e.g.,…

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…

Considering a collection of RDF triples, the RDF-to-text generation task aims to generate a text description. Most previous methods solve this task using a sequence-to-sequence model or using a graph-based model to encode RDF triples and to…

Graph Representation Learning (GRL) is an influential methodology, enabling a more profound understanding of graph-structured data and aiding graph clustering, a critical task across various domains. The recent incursion of attention…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…