Siyuan Cao

Jiabao Brad Wang, Siyuan Cao, Hongxuan Wu et al.

Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, or protocol regimes. We introduce MolAS, a lightweight algorithm selection system that predicts per-algorithm performance from pretrained protein-ligand embeddings using attentional pooling and a shallow residual decoder. With only hundreds to a few thousand labelled complexes, MolAS achieves up to 15% absolute improvement over the single-best solver (SBS) and closes 17-66% of the Virtual Best Solver (VBS)-SBS gap across five diverse docking benchmarks. Analyses of reliability, embedding geometry, and solver-selection patterns show that MolAS succeeds when the oracle landscape exhibits low entropy and separable solver behaviour, but collapses under protocol-induced hierarchy shifts. These findings indicate that the main barrier to robust docking AS is not representational capacity but instability in solver rankings across pose-generation regimes, positioning MolAS as both a practical in-domain selector and a diagnostic tool for assessing when AS is feasible.

Zhu Yu, Bowen Pang, Lizhe Liu et al.

We introduce LOcc, an effective and generalizable framework for open-vocabulary occupancy (OVO) prediction. Previous approaches typically supervise the networks through coarse voxel-to-text correspondences via image features as intermediates or noisy and sparse correspondences from voxel-based model-view projections. To alleviate the inaccurate supervision, we propose a semantic transitive labeling pipeline to generate dense and fine-grained 3D language occupancy ground truth. Our pipeline presents a feasible way to dig into the valuable semantic information of images, transferring text labels from images to LiDAR point clouds and ultimately to voxels, to establish precise voxel-to-text correspondences. By replacing the original prediction head of supervised occupancy models with a geometry head for binary occupancy states and a language head for language features, LOcc effectively uses the generated language ground truth to guide the learning of 3D language volume. Through extensive experiments, we demonstrate that our transitive semantic labeling pipeline can produce more accurate pseudo-labeled ground truth, diminishing labor-intensive human annotations. Additionally, we validate LOcc across various architectures, where all models consistently outperform state-of-the-art zero-shot occupancy prediction approaches on the Occ3D-nuScenes dataset.