30 citations · 57 across the 9 of their papers we have counts for
9 papers
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
Xinran Wei, Yan Pan, Fusong Ju +8
Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or…
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang +89
In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scient…
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Shuxin Zheng, Jiyan He, Chang Liu +15
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not fun…
Pre-training Co-evolutionary Protein Representation via A Pairwise Masked Language Model
Liang He, Shizhuo Zhang, Lijun Wu +10
Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data…
Seq-SetNet: Exploring Sequence Sets for Inferring Structures
Fusong Ju, Jianwei Zhu, Guozheng Wei +3
Sequence set is a widely-used type of data source in a large variety of fields. A typical example is protein structure prediction, which takes an multiple sequence alignment (MSA)…
Predicting protein inter-residue contacts using composite likelihood maximization and deep learning
Haicang Zhang, Qi Zhang, Fusong Ju +7
Accurate prediction of inter-residue contacts of a protein is important to calcu- lating its tertiary structure. Analysis of co-evolutionary events among residues has been proved e…
Improving protein threading accuracy via combining local and global potential using TreeCRF model
Haicang Zhang, Mingfu Shao, Chao Wang +3
Protein structure prediction remains to be an open problem in bioinformatics. There are two main categories of methods for protein structure prediction: Free Modeling (FM) and Temp…
TOPO: Improving remote homologue recognition via identifying common protein structure framework
Jianwei Zhu, Haicang Zhang, Chao Wang +3
Protein structure prediction remains a challenge in the field of computational biology. Traditional protein structure prediction approaches include template-based modelling (say, h…