Deep mutational scanning to characterize the mechanistic role of TYK2 in immune signaling and disease

Potts model-based protein sequence design

Predicting mutational effects on protein binding from folding energy. ICML 2025.

Code for deep learning guided design of dynamic proteins

Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction

Official repo of Discrete Graph Auto-Encoder

All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing Model

PyGCL: A PyTorch Library for Graph Contrastive Learning

PyTorch implementation of "Supervised Contrastive Learning" (and SimCLR incidentally)

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

🧬 Advanced hybrid language model for directed protein evolution. (NeurIPS 2024)

Saprot: Protein Language Model with Structural Alphabet (AA+3Di)

CPU version of NEP

[ICRA-2025] Robust Scene Change Detection Using Visual Foundation Models and Cross-Attention Mechanisms

PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

Official code repository for the paper "ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers"

AttentionDTA: drug--target binding affinity prediction by sequence-based deep learning with attention mechanism

An open source AutoML toolkit for automate machine learning lifecycle, including feature engineering, neural architecture search, model compression and hyper-parameter tuning.

Official repository for the Boltz biomolecular interaction models

Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models

Descriptors-free Collective Variables From Geometric Graph Neural Networks.

Torch artificial neural network function for plumed2