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Found 8 papers, 3 papers with code
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models
In this work, we show that by pre-training a geometry-aware SE(3)-Equivariant neural network on a large-scale docking conformation generated by traditional physics-based docking tools and then fine-tuning with a limited set of experimentally validated receptor-ligand complexes, we can achieve outstanding performance.
Multimodal Graph Learning for Deepfake Detection
We evaluate the effectiveness of our method through extensive experiments on widely-used benchmarks and demonstrate that our method outperforms the state-of-the-art detectors in terms of generalization ability and robustness against unknown disturbances.
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions
Full-range many-body interactions between electrons have been proven effective in obtaining an accurate solution of the Schr"odinger equation by classical computational chemistry methods, although modeling such interactions consumes an expensive computational cost.
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer
Additionally, the pre-trained model provided by H-ADMET can be fine-tuned to generate new and customised ADMET endpoints, meeting various demands of drug research and development requirements.
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property Prediction
In this report, we (SuperHelix team) present our solution to KDD Cup 2021-PCQM4M-LSC, a large-scale quantum chemistry dataset on predicting HOMO-LUMO gap of molecules.
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
Recent advances in graph neural networks (GNNs) have shown great promise in applying GNNs for molecular representation learning.
Ranked #2 on
Molecular Property Prediction
on ToxCast
Molecular Representation Learning by Leveraging Chemical Information
As graph neural networks have achieved great success in many domains, some studies apply graph neural networks to molecular property prediction and regard each molecule as a graph.
Ranked #6 on
Graph Property Prediction
on ogbg-molhiv
Multi-Depth Fusion Network for Whole-Heart CT Image Segmentation
Obtaining precise whole-heart segmentation from computed tomography (CT) or other imaging techniques is prerequisite to clinically analyze the cardiac status, which plays an important role in the treatment of cardiovascular diseases.
