Pinned Repositories
active-learning
active_learning_cell_free
Scripts to perform active learning as described in the referenced article.
AdaBound
An optimizer that trains as fast as Adam and as good as SGD.
ALiPy
ALiPy: Active Learning in Python is an active learning python toolbox, which allows users to conveniently evaluate, compare and analyze the performance of active learning methods.
alvaDescPy
A Python wrapper for alvaDesc software
api_python_3decision
Small python wrapper for the 3decision REST API
Attention-Augmented-Conv2d
Implementing Attention Augmented Convolutional Networks using Pytorch
AttentiveFP
augmented-GCN
Retrosynthetic-Reaction-Prediction
2019"默克"杯逆合成反应预测大赛
highdxy's Repositories
highdxy/api_python_3decision
Small python wrapper for the 3decision REST API
highdxy/bidd-molmap
MolMapNet: An Efficient Convolutional Neural Network Based on Constructed Feature Maps for Molecular Deep Learning
highdxy/CoaDTI
Multi-modal co-attention for drug-target interaction annotation and Its Application to SARS-CoV-2
highdxy/Computational-ADME
highdxy/DeepCoSI
DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
highdxy/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
highdxy/DEFMap
DEFMap: Dynamics Extraction From cryo-em Map
highdxy/DESERT
Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
highdxy/FinGAT
A Fingerprint-enhanced graph attention network (FinGAT) model for antibiotic discovery
highdxy/GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
highdxy/GeoPacker
A tool for protein side-chain modeling
highdxy/GPy
Gaussian processes framework in python
highdxy/Machine-learning-for-proteins
Listing of papers about machine learning for proteins.
highdxy/miDruglikeness
highdxy/mol_opt
highdxy/Multicore-TSNE
Parallel t-SNE implementation with Python and Torch wrappers.
highdxy/Off-target-P-ML
This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on AutoGluon
highdxy/p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
highdxy/PDBminer
scripts to find PBD structures for cancer driver proteins
highdxy/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
highdxy/PROTAC-RL
highdxy/ptp-project
Project Source Code Repository for the project "Predicting Off-Target Binding Profiles with Confidence using Conformal Prediction"
highdxy/Reinvent
highdxy/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
highdxy/rescoss_logp_ml
highdxy/roshambo
highdxy/RTMScore
highdxy/shap
A game theoretic approach to explain the output of any machine learning model.
highdxy/superheroes-deep-learning
Thrilling tales of heroic feats by ML's larger-than-life champions.
highdxy/tautomer-data
A repo that includes all the data for the 'Fitting quantum machine learning potentials to experimental free energy data: Predicting tautomer ratios in solution' manuscript