Publications (8)
Artificial Intelligence Advances for De Novo Molecular Structure Modeling in Cryo-EM
Dong Si, Andrew Nakamura, Runbang Tang +6
Cryo-electron microscopy (cryo-EM) has become a major experimental technique to determine the structures of large protein complexes and molecular assemblies, as evidenced by the 20…
LSHBloom: Memory-efficient, Extreme-scale Document Deduplication
Arham Khan, Robert Underwood, Carlo Siebenschuh +7
Contemporary large language model (LLM) training pipelines require the assembly of internet-scale databases full of text data from a variety of sources (e.g., web, academic, and pu…
AdaParse: An Adaptive Parallel PDF Parsing and Resource Scaling Engine
Carlo Siebenschuh, Kyle Hippe, Ozan Gokdemir +10
Language models for scientific tasks are trained on text from scientific publications, most distributed as PDFs that require parsing. PDF parsing approaches range from inexpensive…
Exploring Benchmarks for Self-Driving Labs using Color Matching
Tobias Ginsburg, Kyle Hippe, Ryan Lewis +6
Self Driving Labs (SDLs) that combine automation of experimental procedures with autonomous decision making are gaining popularity as a means of increasing the throughput of scient…
Towards a Modular Architecture for Science Factories
Rafael Vescovi, Tobias Ginsburg, Kyle Hippe +14
Advances in robotic automation, high-performance computing (HPC), and artificial intelligence (AI) encourage us to conceive of science factories: large, general-purpose computation…
HiPerRAG: High-Performance Retrieval Augmented Generation for Scientific Insights
Ozan Gokdemir, Carlo Siebenschuh, Alexander Brace +21
The volume of scientific literature is growing exponentially, leading to underutilized discoveries, duplicated efforts, and limited cross-disciplinary collaboration. Retrieval Augm…
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
Peter St. John, Dejun Lin, Polina Binder +89
Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increas…
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…