3D Molecular Generation via Virtual Dynamics.
Trans. Mach. Learn. Res., 2024
Accurate Conformation Sampling via Protein Structural Diffusion.
J. Chem. Inf. Model., 2024
Intelligent System for Automated Molecular Patent Infringement Assessment.
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CoRR, 2024
MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild.
CoRR, 2024
A high-accuracy multi-model mixing retrosynthetic method.
CoRR, 2024
SciLitLLM: How to Adapt LLMs for Scientific Literature Understanding.
CoRR, 2024
Uni-Mol2: Exploring Molecular Pretraining Model at Scale.
CoRR, 2024
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction.
CoRR, 2024
Uni-SMART: Universal Science Multimodal Analysis and Research Transformer.
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CoRR, 2024
SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis.
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CoRR, 2024
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction.
CoRR, 2024
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search.
Proceedings of the Advances in Neural Information Processing Systems 38: Annual Conference on Neural Information Processing Systems 2024, 2024
Exploring Molecular Pretraining Model at Scale.
Proceedings of the Advances in Neural Information Processing Systems 38: Annual Conference on Neural Information Processing Systems 2024, 2024
Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction.
CoRR, 2023
Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction.
CoRR, 2023
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+.
CoRR, 2023
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?
CoRR, 2023
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?
CoRR, 2023
Boosted ab initio Cryo-EM 3D Reconstruction with ACE-EM.
CoRR, 2023
Uni-Mol: A Universal 3D Molecular Representation Learning Framework.
Proceedings of the Eleventh International Conference on Learning Representations, 2023
METRO: Efficient Denoising Pretraining of Large Scale Autoencoding Language Models with Model Generated Signals.
CoRR, 2022
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets.
CoRR, 2022
Quantized Training of Gradient Boosting Decision Trees.
Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022
Deep Subdomain Adaptation Network for Image Classification.
IEEE Trans. Neural Networks Learn. Syst., 2021
First Place Solution of KDD Cup 2021 & OGB Large-Scale Challenge Graph Prediction Track.
CoRR, 2021
Do Transformers Really Perform Bad for Graph Representation?
CoRR, 2021
Transformers with Competitive Ensembles of Independent Mechanisms.
CoRR, 2021
LazyFormer: Self Attention with Lazy Update.
CoRR, 2021
Less is More: Pre-training a Strong Siamese Encoder Using a Weak Decoder.
CoRR, 2021
Revisiting Language Encoding in Learning Multilingual Representations.
CoRR, 2021
Do Transformers Really Perform Badly for Graph Representation?
Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021
Stable, Fast and Accurate: Kernelized Attention with Relative Positional Encoding.
Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021
The Open Catalyst Challenge 2021: Competition Report.
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Proceedings of the NeurIPS 2021 Competitions and Demonstrations Track, 2021
How could Neural Networks understand Programs?
Proceedings of the 38th International Conference on Machine Learning, 2021
Rethinking Positional Encoding in Language Pre-training.
Proceedings of the 9th International Conference on Learning Representations, 2021
Taking Notes on the Fly Helps Language Pre-Training.
Proceedings of the 9th International Conference on Learning Representations, 2021
Less is More: Pretrain a Strong Siamese Encoder for Dense Text Retrieval Using a Weak Decoder.
Proceedings of the 2021 Conference on Empirical Methods in Natural Language Processing, 2021
Taking Notes on the Fly Helps BERT Pre-training.
CoRR, 2020
MC-BERT: Efficient Language Pre-Training via a Meta Controller.
CoRR, 2020
Invertible Image Rescaling.
Proceedings of the Computer Vision - ECCV 2020, 2020
Light Multi-Segment Activation for Model Compression.
Proceedings of the Thirty-Fourth AAAI Conference on Artificial Intelligence, 2020
LightMC: A Dynamic and Efficient Multiclass Decomposition Algorithm.
CoRR, 2019
DeepGBM: A Deep Learning Framework Distilled by GBDT for Online Prediction Tasks.
Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining, 2019
LightGBM: A Highly Efficient Gradient Boosting Decision Tree.
Proceedings of the Advances in Neural Information Processing Systems 30: Annual Conference on Neural Information Processing Systems 2017, 2017
A Communication-Efficient Parallel Algorithm for Decision Tree.
Proceedings of the Advances in Neural Information Processing Systems 29: Annual Conference on Neural Information Processing Systems 2016, 2016