82 citations · 121 across the 6 of their papers we have counts for
6 papers
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
Jiaqi Guan, Xiangxin Zhou, Yuwei Yang +6
Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignor…
ProBio: A Protocol-guided Multimodal Dataset for Molecular Biology Lab
Jieming Cui, Ziren Gong, Baoxiong Jia +4
The challenge of replicating research results has posed a significant impediment to the field of molecular biology. The advent of modern intelligent systems has led to notable prog…
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Xingang Peng, Jiaqi Guan, Qiang Liu +1
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated a…
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Jiaqi Guan, Wesley Wei Qian, Xingang Peng +3
Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted d…
Scientific Computing with Diffractive Optical Neural Networks
Ruiyang Chen, Yingheng Tang, Jianzhu Ma +1
Diffractive optical neural networks (DONNs) have been emerging as a high-throughput and energy-efficient hardware platform to perform all-optical machine learning (ML) in machine v…
Contrastive Cycle Adversarial Autoencoders for Single-cell Multi-omics Alignment and Integration
Xuesong Wang, Zhihang Hu, Tingyang Yu +5
Muilti-modality data are ubiquitous in biology, especially that we have entered the multi-omics era, when we can measure the same biological object (cell) from different aspects (o…