"molecular property prediction" Papers
10 papers found
Automatic Auxiliary Task Selection and Adaptive Weighting Boost Molecular Property Prediction
Zhiqiang Zhong, Davide Mottin
NeurIPS 2025poster
E(n) Equivariant Topological Neural Networks
Claudio Battiloro, Ege Karaismailoglu, Mauricio Tec et al.
ICLR 2025posterarXiv:2405.15429
19
citations
Random Search Neural Networks for Efficient and Expressive Graph Learning
Michael Ito, Danai Koutra, Jenna Wiens
NeurIPS 2025posterarXiv:2510.22520
Self-Supervised Diffusion Models for Electron-Aware Molecular Representation Learning
Gyoung S. Na, Chanyoung Park
ICLR 2025poster
SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision
Kangjie Zheng, Siyue Liang, Junwei Yang et al.
ICLR 2025posterarXiv:2412.05569
5
citations
Data-Efficient Molecular Generation with Hierarchical Textual Inversion
Seojin Kim, Jaehyun Nam, Sihyun Yu et al.
ICML 2024poster
Expressivity and Generalization: Fragment-Biases for Molecular GNNs
Tom Wollschläger, Niklas Kemper, Leon Hetzel et al.
ICML 2024poster
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
Duy Nguyen, Nina Lukashina, Tai Nguyen et al.
ICML 2024poster
Tag-LLM: Repurposing General-Purpose LLMs for Specialized Domains
Junhong Shen, Neil Tenenholtz, James Hall et al.
ICML 2024poster
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
Md Shamim Hussain, Mohammed Zaki, Dharmashankar Subramanian
ICML 2024poster