Large language models on graphs: A comprehensive survey

B Jin, G Liu, C Han, M Jiang, H Ji… - IEEE Transactions on …, 2024 - ieeexplore.ieee.org
Large language models (LLMs), such as GPT4 and LLaMA, are creating significant
advancements in natural language processing, due to their strong text encoding/decoding …

[HTML][HTML] Molecule generation for drug design: a graph learning perspective

N Yang, H Wu, K Zeng, Y Li, S Bao, J Yan - Fundamental Research, 2024 - Elsevier
Abstract Machine learning, particularly graph learning, is gaining increasing recognition for
its transformative impact across various fields. One such promising application is in the …

Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning

G Liu, M Sun, W Matusik, M Jiang, J Chen - arXiv preprint arXiv …, 2024 - arxiv.org
While large language models (LLMs) have integrated images, adapting them to graphs
remains challenging, limiting their applications in materials and drug design. This difficulty …

Discrete-state Continuous-time Diffusion for Graph Generation

Z Xu, R Qiu, Y Chen, H Chen, X Fan, M Pan… - arXiv preprint arXiv …, 2024 - arxiv.org
Graph is a prevalent discrete data structure, whose generation has wide applications such
as drug discovery and circuit design. Diffusion generative models, as an emerging research …

Nonlinear Inverse Design of Mechanical Multi-Material Metamaterials Enabled by Video Denoising Diffusion and Structure Identifier

J Park, S Kushwaha, J He, S Koric, Q Liu… - arXiv preprint arXiv …, 2024 - arxiv.org
Metamaterials, synthetic materials with customized properties, have emerged as a promising
field due to advancements in additive manufacturing. These materials derive unique …

E (3)-invaraint diffusion model for pocket-aware peptide generation

PY Liang, J Bai - arXiv preprint arXiv:2410.21335, 2024 - arxiv.org
Biologists frequently desire protein inhibitors for a variety of reasons, including use as
research tools for understanding biological processes and application to societal problems …

Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees

A Jolicoeur-Martineau, A Baratin, K Kwon… - arXiv preprint arXiv …, 2024 - arxiv.org
Generating novel molecules is challenging, with most representations leading to generative
models producing many invalid molecules. Spanning Tree-based Graph Generation (STGG) …

Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation

J Xu, A Suleiman, G Liu, R Zhang, M Jiang… - Chemical Physics …, 2024 - pubs.aip.org
Polymeric membranes have become essential for energy-efficient gas separations such as
natural gas sweetening, hydrogen separation, and carbon dioxide capture. Polymeric …

[HTML][HTML] Learning attribute as explicit relation for sequential recommendation

G Liu, F Yang, YA Jiao, AB Garakani, T Tong, Y Gao… - 2025 - amazon.science
The data on user behaviors is sparse given the vast array of useritem combinations.
Attributes related to users (eg, age), items (eg, brand), and behaviors (eg, co-purchase) …