Daisuke Kihara from Purdue University presented a seminar at MBZUAI on using deep learning for biomolecular structure modeling. His lab is developing 3D structure modeling methods, especially for cryo-electron microscopy (cryo-EM) data. They are also working on RNA structure prediction and peptide docking using deep neural networks inspired by AlphaFold2. Why it matters: Applying advanced deep learning techniques to biomolecular structure prediction can accelerate drug discovery and our understanding of molecular functions.
A KAUST alumnus presented research on using large language models for complex disease modeling and drug discovery. LLMs were trained on insurance claims of 123 million US people to model diseases and predict genetic parameters. Protein language models were developed to discover remote homologs and functional biomolecules, while RNA language models were used for RNA structure prediction and reverse design. Why it matters: This work highlights the potential of LLMs to accelerate computational biology research and drug development, with a KAUST connection.
The paper introduces UAE-3D, a multi-modal VAE for 3D molecule generation that compresses molecules into a unified latent space, maintaining near-zero reconstruction error. This approach simplifies latent diffusion modeling by eliminating the need to handle multi-modality and equivariance separately. Experiments on GEOM-Drugs and QM9 datasets show UAE-3D establishes new benchmarks in de novo and conditional 3D molecule generation, with significant improvements in efficiency and quality.
Xiao Wang from Purdue University presented research on Adversarial Contrastive Learning (AdCo) and Cooperative-adversarial Contrastive Learning (CaCo) for improved self-supervised learning. He also discussed CryoREAD, a framework for building DNA/RNA structures from cryo-EM maps, and future work in deep learning for drug discovery. Wang's algorithms have impacted molecular biology, leading to new structure discoveries published in journals like Cell and Nature Microbiology. Why it matters: The research advances AI techniques for crucial tasks in molecular biology and drug discovery, with potential applications for institutions in the GCC region focused on healthcare and biotechnology.
Søren Brunak presented deep learning approaches for analyzing disease trajectories using data from 7-10 million patients in Denmark and the USA. The models predict future outcomes like mortality and specific diagnoses, such as pancreatic cancer, using 15-40 years of patient data. Disease trajectories and explainable AI can generate hypotheses for molecular-level investigations into causal aspects of disease progression. Why it matters: This research demonstrates the potential of large-scale patient data and AI to improve disease prediction and generate hypotheses for further investigation into disease mechanisms relevant to regional healthcare systems.