Stars
Deep learning tools for peptide substrate prediction and generation
[NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger
Pocket Detection part of "Drug The Whole Genome" project
Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)
Verifying Facts in LLM-Generated Clinical Text with Electronic Health Records
Modelling human health trajectories using generative transformers
[PNAS 2025] The official implementation of the paper "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".
MD_quick_plot helps you plot MD simulation data figures using structural and trajectory files. Compatible formats include GROMACS, AMBER, CHARMM, and NAMD.
Foundation Models for Genomics & Transcriptomics
Get 10X more out of Claude Code, Codex or any coding agent
Intuitive guide to multi-omics integration with toy examples: supervised latent components (DIABLO), unsupervised shared/partial/unique structure (DIVAS), VAEs/conditional VAEs, and key baselines (…
Learning resources for Universal Scene Description (OpenUSD) including tutorials, examples, and reference materials to help developers understand and work with OpenUSD effectively
This website contains the python code accompanying the book "Mathematical Foundations of Deep Learning Models and Algorithms" by Konstantinos Spiliopoulos, Richard Sowers and Justin Sirignano and p…
ProtFlow Implementation of the RiffDiff pipeline to design enzymes from theozymes.
[NeurIPS 2024] RaVL: Discovering and Mitigating Spurious Correlations in Fine-Tuned Vision-Language Models
A curated, interactive directory of protein design research groups worldwide.
Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.