174 citations · 190 across the 7 of their papers we have counts for
7 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…
UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang, Yanting Li, Renqian Luo +31
Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from crit…
HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model
Mingqian Ma, Guoqing Liu, Chuan Cao +12
Advances in natural language processing and large language models have sparked growing interest in modeling DNA, often referred to as the "language of life". However, DNA modeling…
E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products
Yunyang Li, Lin Huang, Zhihao Ding +10
Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However…
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning
Yuxuan Ren, Dihan Zheng, Chang Liu +7
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning mod…
Can Generalist Foundation Models Outcompete Special-Purpose Tuning? Case Study in Medicine
Harsha Nori, Yin Tat Lee, Sheng Zhang +15
Generalist foundation models such as GPT-4 have displayed surprising capabilities in a wide variety of domains and tasks. Yet, there is a prevalent assumption that they cannot matc…
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…