Stars
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
Open source code for TankBind. Galixir Tenchnologies
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
Simple package for fast molecular similarity searches
Python package for missing-data imputation with deep learning
Pre-trained Multimodal Large Language Model Enhances Dermatological Diagnosis using SkinGPT-4
A single model for all your molecular design tasks
A denoising diffusion probabilistic model (DDPM) tailored for conditional generation of protein distograms
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
Convolution in the Cloud: Learning Deformable Kernels in 3D Graph Convolution Networks for Point Cloud Analysis
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
Diffusion model based protein-ligand flexible docking method
Deep learning based image similarity search for product recommendations
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine…
Clean Python Implementation of the Deep Deterministic Policy Gradients Algorithm
A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation
[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
A python toolkit for analysing membrane protein-lipid interactions.
Dynamic Graph Convolutional Neural Network for 3D point cloud semantic segmentation