Demo Data from VLDB 2026 / reviewers in the wild / expert
Yuanhuan Mo
dblp:439/1503
· DBLP profile ↗
1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none
Domains — the database's venue-derived domains; a paper can count in several
Artificial intelligence and machine learning · 1 · 1 since 2021
Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Bioinformatics and computational biology · 100% |
Topics — the 3 heaviest of 5, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Bioinformatics and computational biology › molecular informatics › molecular modeling › molecular docking
flexible docking |
0.9 | 1 | 2025 | FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025 |
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular docking |
0.9 | 1 | 2025 | FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025 |
Bioinformatics and computational biology › drug discovery › drug design
structure-based drug design |
0.9 | 1 | 2025 | FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025 |
Methods — techniques the papers use, named apart from their topics
regression model · 0.9diffusion model · 0.9
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2025 | FIGRDock: Fast Interaction-Guided Regression for Flexible DockingabstractFlexible docking, which predicts the binding conformations of both proteins and small molecules by modeling their structural flexibility, plays a vital role in structure-based drug design. Although recent generative approaches, particularly diffusion-based models, have shown promising results, they require iterative sampling to generate candidate structures and depend on separate scoring functions for pose selection. This leads to an inefficient pipeline that is difficult to scale in real-world drug discovery workflows. To overcome these challenges, we introduce FIGRDock, a fast and accurate flexible docking framework that understands complicated interactions between molecules and proteins with a regression-based approach. FIGRDock leverages initial docking poses from conventional tools to distill interaction-aware distance patterns, which serve as explicit structural conditions to directly guide the prediction of the final protein-ligand complex via a regression model. This one-shot inference paradigm enables rapid and precise pose prediction without reliance on multi-step sampling or external scoring stages. Experimental results show that FIGRDock achieves up to 100× faster inference than diffusion-based docking methods, while consistently surpassing them in accuracy across standard benchmarks. These results suggest that FIGRDock has the potential to offer a scalable and efficient solution for flexible docking, advancing the pace of structure-based drug discovery. Shikun Feng, Bicheng Lin, Yuanhuan Mo, Yuyan Ni, Wenyu Zhu, Wei-Ying Ma, Yanyan Lan |
NeurIPS | 3 |