1.2k citations · 1.3k across the 31 of their papers we have counts for
8 papers · 1 filter
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…
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations
Qizhi Pei, Wei Zhang, Jinhua Zhu +5
Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several…
FABind: Fast and Accurate Protein-Ligand Binding
Qizhi Pei, Kaiyuan Gao, Lijun Wu +7
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements i…
Retrosynthesis Prediction with Local Template Retrieval
Shufang Xie, Rui Yan, Junliang Guo +3
Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods…
MolXPT: Wrapping Molecules with Text for Generative Pre-training
Zequn Liu, Wei Zhang, Yingce Xia +5
Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Conside…
What are the Desired Characteristics of Calibration Sets? Identifying Correlates on Long Form Scientific Summarization
Griffin Adams, Bichlien H Nguyen, Jake Smith +7
Summarization models often generate text that is poorly calibrated to quality metrics because they are trained to maximize the likelihood of a single reference (MLE). To address th…
De Novo Molecular Generation via Connection-aware Motif Mining
Zijie Geng, Shufang Xie, Yingce Xia +6
De novo molecular generation is an essential task for science discovery. Recently, fragment-based deep generative models have attracted much research attention due to their flexibi…
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie +7
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design…