Stars
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)
🔬 Path to a free self-taught education in Bioinformatics!
Colab Notebooks covering deep learning tools for biomolecular structure prediction and design
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
A repository of links with advice related to grad school applications, research, phd etc
learning biology syllabus, geared for machine learning folks
reasoning model trained using GRPO towards rosetta REF2015 for protein stability
Inference-Time Alignment in Protein Diffusion Models
Computational pipeline for defining Fibril sites and identifying shared features among sites from different fibrils
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Latest Advances on Agentic AI & AI Agents for Healthcare
A Unified Evaluation Suite for Protein Design
Foldseek enables fast and sensitive comparisons of large structure sets.
A curated list of papers related to molecular diffusion models.
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
The collection of awesome papers on alignment of diffusion models.
MemGen: Weaving Generative Latent Memory for Self-Evolving Agents
A MemAgent framework that can be extrapolated to 3.5M, along with a training framework for RL training of any agent workflow.
[NeurIPS'25] Generalizable Reasoning through Compositional Energy Minimization
Learning Universal Representations of Intermolecular Interactions with ATOMICA
[NeurIPS2025 Spotlight 🔥 ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection"
Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling
Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineering
Official repository for the ProteinDJ protein design pipeline