5 accepted papers
Geometric diffusion models have shown remarkable success in molecular dynamics and structure generation. However, efficiently fine-tuning them for downstream tasks with varying geometric controls remains underexplored. In this work, we propose an SE(3)-equivariant adapter framework (GeoAda) that ena…
Spatial reasoning is a fundamental aspect of human cognition, enabling intuitive understanding and manipulation of objects in three-dimensional space. While foundation models demonstrate remarkable performance on some benchmarks, they still struggle with 3D reasoning tasks like arranging objects in…
Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recently, target-aware generative models, especially diffusion models, have shown great promise in modeling protein-ligand in…
Visual explanation (attention)-guided learning uses not only labels but also explanations to guide the model reasoning process. While visual attention-guided learning has shown promising results, it requires a large number of explanation annotations that are time-consuming to prepare. However, in ma…
Explanation supervision is a technique in which the model is guided by human-generated explanations during training. This technique aims to improve the predictability of the model by incorporating human understanding of the prediction process into the training phase. This is a challenging task since…