Mperformer: An se (3) transformer-based molecular perceptron

F Wang, H Xu, X Chen, S Lu, Y Deng… - Proceedings of the 32nd …, 2023 - dl.acm.org
Molecular perception aims to construct 3D molecules from 3D atom clouds (ie, atom types
and corresponding 3D coordinates), determining bond connections, bond orders, and other …

FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS

K Xu, G Zhao, Z Cheng, T Wan, M Feng, S Lu, H Wang… - 2025 - chemrxiv.org
Organic optoelectronic materials (OOMs) are pivotal for advancing technologies such as
organic photovoltaics and light-emitting diodes. Traditional methods for discovering new …

ChemDFM: A Large Language Foundation Model for Chemistry

Z Zhao, D Ma, L Chen, L Sun, Z Li, Y **a, H Xu… - Neurips 2024 Workshop … - openreview.net
Artificial intelligence (AI) has played an increasingly important role in chemical research.
However, most models currently used in chemistry are specialist models that require training …

Unsupervised 2D Molecule Drug-likeness Prediction based on Knowledge Distillation

J Song, W Zhuang, Y Lin, S Lu, J Su, S He, X Bo - openreview.net
With the research significance and application value, drug-likeness prediction aims to
accurately screen high-quality drug candidates, and has attracted increasing attention …