4 papers
FRAGMENTA: End-to-end Fragmentation-based Generative Model with Agentic Tuning for Drug Lead Optimization
Yuto Suzuki, Paul Awolade, Daniel V. LaBarbera +1
Molecule generation using generative AI is vital for drug discovery, yet class-specific datasets often contain fewer than 100 training examples. While fragment-based models handle…
Universe of Thoughts: Enabling Creative Reasoning with Large Language Models
Yuto Suzuki, Farnoush Banaei-Kashani
Reasoning based on Large Language Models (LLMs) has garnered increasing attention due to outstanding performance of these models in mathematical and complex logical tasks. Beginnin…
BioNeuralNet: A Graph Neural Network based Multi-Omics Network Data Analysis Tool
Vicente Ramos, Sundous Hussein, Mohamed Abdel-Hafiz +6
Multi-omics data offer unprecedented insights into complex biological systems, yet their high dimensionality, sparsity, and intricate interactions pose significant analytical chall…
IceBench: A Benchmark for Deep Learning based Sea Ice Type Classification
Samira Alkaee Taleghan, Andrew P. Barrett, Walter N. Meier +1
Sea ice plays a critical role in the global climate system and maritime operations, making timely and accurate classification essential. However, traditional manual methods are tim…