Shengchao Liu
- Scientific discovery in the age of artificial intelligence
2023/08/02 by Hanchen Wang, Tianfan Fu, Yuanqi Du +32 · 119 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Cell Image Analysis Techniques #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Materials Science
- Pre-training Molecular Graph Representation with 3D Geometry
2021/10/07 by Shengchao Liu, Hanchen Wang, Liu, Shengchao +9 · 29 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Computational Drug Discovery Methods #Computer Vision and Pattern Recognition (cs.CV) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Electrical engineering #Image and Video Processing (eess.IV) #Machine Learning (cs.LG) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM) #electronic engineering #information engineering
- Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing
2022/12/21 by Shengchao Liu, Weili Nie, Liu, Shengchao +15 · 18 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Synthesis and Analysis #Computation and Language (cs.CL) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM)
- ATOMO: Communication-efficient Learning via Atomic Sparsification
2018/06/11 by Hongyi Wang, Scott Sievert, Wang, Hongyi +9 · 5 citations
Computer Science · #Distributed #Domain Adaptation and Few-Shot Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and ELM #Parallel #Stochastic Gradient Optimization Techniques #and Cluster Computing (cs.DC)
- GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning
2023/05/28 by Haiteng Zhao, Zhao, Haiteng, Shengchao Liu +13 · 8 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Biomolecules (q-bio.BM) #Computation and Language (cs.CL) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Machine Learning in Materials Science
- Learning To Navigate The Synthetically Accessible Chemical Space Using\n Reinforcement Learning
2020/04/26 by Sai Krishna Gottipati, Gottipati, Sai Krishna, Boris Sattarov +21 · 6 citations
Computer Science · Engineering · Materials Science · #Artificial Intelligence (cs.AI) #BIM and Construction Integration #Computational Drug Discovery Methods #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning in Materials Science
- N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
2018/06/24 by Shengchao Liu, Mehmet F. Demirel, Liu, Shengchao +3 · 4 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Bad Global Minima Exist and SGD Can Reach Them
2019/06/06 by Shengchao Liu, Liu, Shengchao, Dimitris Papailiopoulos +3 · 5 citations
Computer Science · #Advanced Neural Network Applications #Adversarial Robustness in Machine Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Stochastic Gradient Optimization Techniques
- Evaluating Self-Supervised Learning for Molecular Graph Embeddings
2022/06/16 by Hanchen Wang, Wang, Hanchen, Jean Kaddour +9 · 4 citations
Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Advanced Graph Neural Networks
- Characterization and heterologous reconstitution of Taxus biosynthetic enzymes leading to baccatin III
2024/01/25 by Bin Jiang, Lei Gao, Haijun Wang +19 · 1 voice · 5 citations
Medicine · Biochemistry, Genetics and Molecular Biology · #Microbial Natural Products and Biosynthesis #Cancer Treatment and Pharmacology #Plant biochemistry and biosynthesis
- CARE: a Benchmark Suite for the Classification and Retrieval of Enzymes
2024/06/21 by Jason Yang, Yang, Jason, Ariane Mora +11 · 5 citations
Chemistry · #Advanced Proteomics Techniques and Applications #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
- Improving Domain Generalization with Domain Relations
2023/02/06 by Huaxiu Yao, Yao, Huaxiu, Xinyu Yang +9 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Domain Adaptation and Few-Shot Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Topic Modeling
- Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion
2023/12/06 by Weitao Du, Du, Weitao, Jiujiu Chen +7 · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Analytical Chemistry and Chromatography #Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
- Does DetectGPT Fully Utilize Perturbation? Bridging Selective Perturbation to Fine-tuned Contrastive Learning Detector would be Better
2024/02/01 by Shengchao Liu, Liu, Shengchao, Xiaoming Liu +13 · 3 citations
Computer Science · #Computation and Language (cs.CL) #FOS: Computer and information sciences #Speech Recognition and Synthesis
- InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames
2025/10/31 by Haorui Li, Li, Haorui, Weitao Du +7 · 2 citations
#cs.LG #cs.AI