Browse Our Publications

>11,000

Papers cited our work

30+

Total Publications in Drug Discovery

Publications

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January 14, 2025

Uni-Fold: An Open-Source Platform for Developing Protein Folding Models beyond AlphaFold

January 14, 2025

Multimodal Protein-Ligand Contrastive Pretraining for Effective and Efficient Drug Discovery

January 14, 2025

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2

January 14, 2025

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

January 14, 2025

Towards Realistic and Accurate Binding Pose Prediction

January 14, 2025

Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction

January 14, 2025

Generating Realistic Ligand Conformations for Distance-Based Deep Docking Models

January 14, 2025

A Benchmark for Accurate GPCR Ligand Binding Affinity Prediction with Free Energy Perturbation

January 14, 2025

An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

January 14, 2025

Fragment-Guided Flexible Fitting for Building Complete Protein Structures

January 14, 2025

Uni-GBSA: an open-source and web-based automatic workflow to perform MM/GB(PB)SA calculations for virtual screening

January 14, 2025

Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction

January 14, 2025

GPU-Accelerated Docking Enables Ultralarge Virtual Screening

January 14, 2025

3D Molecular generation by virtual dynamics

January 7, 2025

Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics

January 7, 2025

Uni-Fold Symmetry: Harnessing Symmetry in Folding Large Protein Complexes

January 7, 2025

Predicting Ligand – RNA Binding Using E3-Equivariant Network and Pretraining

January 7, 2025

ACE-EM: Boosted ab initio Cryo-EM 3D reconstruction with asymmetric complementary autoencoder