11 papers
Learning Molecular Representations from Cellular Phenotypes with Structure Preservation
Xuan Lin, Jingyu Sheng, Tengfei Ma +2
Phenotypic drug discovery enables the discovery of functional relationships between molecular structures and cellular responses. However, existing multimodal representation learnin…
CryoProt: A Protein Pretraining Framework with Cross-Box Interactions on Cryo-EM Density Maps
Dan Luo, Xuan Lin, Peng Zhou +4
Despite the growing availability of cryo-electron microscopy (cryo-EM) density maps, effectively leveraging them for protein representation remains challenging. First, current meth…
SpecX: A Large-Scale Benchmark for Multi-Modal Spectroscopy and Cross-Paradigm Evaluation
Chengrui Xiang, Tengfei Ma, Yujie Chen +3
Existing spectral benchmarks are limited in scale, modality alignment, and evaluation scope, and typically focus on either specialized models or multimodal language models (MLLMs).…
Agents on a Tree: Pathwise Coordination for Multi-Objective Molecular Optimization
Jia Zhang, Tengfei Ma, Tianle Li +3
Multi-objective molecular optimization requires searching vast chemical spaces under conflicting objectives, where early design decisions strongly constrain downstream outcomes. Ex…
Sparse Task Vector Mixup with Hypernetworks for Efficient Knowledge Transfer in Whole-Slide Image Prognosis
Pei Liu, Xiangxiang Zeng, Tengfei Ma +3
Whole-Slide Images (WSIs) are widely used for estimating the prognosis of cancer patients. Current studies generally follow a cancer-specific learning paradigm. However, the availa…
DeepDR: an integrated deep-learning model web server for drug repositioning
Shuting Jin, Yi Jiang, Yimin Liu +5
Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced co…