相关论文: MolCPT: Molecule Continuous Prompt Tuning to Gener…

Recently, ''pre-training and fine-tuning'' has been adopted as a standard workflow for many graph tasks since it can take general graph knowledge to relieve the lack of graph annotations from each application. However, graph tasks with node…

Large Language Models (LLMs) employ three popular training approaches: Masked Language Models (MLM), Causal Language Models (CLM), and Sequence-to-Sequence Models (seq2seq). However, each approach has its strengths and limitations, and…

Neural networks pre-trained on a self-supervision scheme have become the standard when operating in data rich environments with scarce annotations. As such, fine-tuning a model to a downstream task in a parameter-efficient but effective…

As a novel approach to tuning pre-trained models, prompt tuning involves freezing the parameters in downstream tasks while inserting trainable embeddings into inputs in the first layer. However, previous methods have mainly focused on the…

The pre-train then fine-tune approach has advanced GNNs by enabling general knowledge capture without task-specific labels. However, an objective gap between pre-training and downstream tasks limits its effectiveness. Recent graph prompting…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

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…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…

Prompt-based fine-tuning has boosted the performance of Pre-trained Language Models (PLMs) on few-shot text classification by employing task-specific prompts. Yet, PLMs are unfamiliar with prompt-style expressions during pre-training, which…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Visual Prompt Tuning (VPT) techniques have gained prominence for their capacity to adapt pre-trained Vision Transformers (ViTs) to downstream visual tasks using specialized learnable tokens termed as prompts. Contemporary VPT methodologies,…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Small molecules are essential to drug discovery, and graph-language models hold promise for learning molecular properties and functions from text. However, existing molecule-text datasets are limited in scale and informativeness,…

Recent studies have made remarkable progress in histopathology classification. Based on current successes, contemporary works proposed to further upgrade the model towards a more generalizable and robust direction through incrementally…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Large-scale "pre-train and prompt learning" paradigms have demonstrated remarkable adaptability, enabling broad applications across diverse domains such as question answering, image recognition, and multimodal retrieval. This approach fully…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective…