5 papers
MolHIT: Advancing Molecular-Graph Generation with Hierarchical Discrete Diffusion Models
Hojung Jung, Rodrigo Hormazabal, Jaehyeong Jo +5
Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely ad…
Towards a Generalizable AI for Materials Discovery: Validation through Immersion Coolant Screening
Hyunseung Kim, Dae-Woong Jeong, Changyoung Park +11
Artificial intelligence (AI) has emerged as a powerful accelerator of materials discovery, yet most existing models remain problem-specific, requiring additional data collection an…
Scalable Multi-Task Transfer Learning for Molecular Property Prediction
Chanhui Lee, Dae-Woong Jeong, Sung Moon Ko +6
Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical impo…
Task Addition in Multi-Task Learning by Geometrical Alignment
Soorin Yim, Dae-Woong Jeong, Sung Moon Ko +4
Training deep learning models on limited data while maintaining generalization is one of the fundamental challenges in molecular property prediction. One effective solution is tran…
Multitask Extension of Geometrically Aligned Transfer Encoder
Sung Moon Ko, Sumin Lee, Dae-Woong Jeong +4
Molecular datasets often suffer from a lack of data. It is well-known that gathering data is difficult due to the complexity of experimentation or simulation involved. Here, we lev…