Pinned Repositories
cmg
Controlled Molecule Generator for for Optimizing Multiple Chemical Properties
DearCascadedWx
Public codes for Cascaded Wx algorithm to select genes relative with patients survivals.
DearWXpub
a neural network-based feature selection algorithm for next-generation sequencing data
DeepRePath
mt-dti
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
MT-ENet
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
Pocket2Mol_RL_public
Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
react-clustergrammer
React component for clustergrammer
rust-graph
Graph algorithm implementations in Rust available as a Python package
workflows
Reusable workflows
deargen's Repositories
deargen/mt-dti
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
deargen/MT-ENet
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
deargen/cmg
Controlled Molecule Generator for for Optimizing Multiple Chemical Properties
deargen/DearWXpub
a neural network-based feature selection algorithm for next-generation sequencing data
deargen/react-clustergrammer
React component for clustergrammer
deargen/Pocket2Mol_RL_public
Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
deargen/rust-graph
Graph algorithm implementations in Rust available as a Python package
deargen/bio-data-to-db
Parse Bio data and make DB, fix string encodings, useful DB helpers etc.
deargen/DeepRePath
deargen/workflows
Reusable workflows
deargen/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
deargen/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
deargen/apex
fixed version of nvidia apex
deargen/DeepInteract
Replicating DeepInteract for custom PPI
deargen/degpred
A deep learning model to predict E3 binding sites (degrons) on protein substrates
deargen/DESERT
Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
deargen/gypsum_dl
Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.
deargen/Pocket2Mol
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
deargen/Reinvent
Reinvent for Deargen
deargen/scscore
deargen/.github
deargen/bsp_public
deargen/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
deargen/jtvae
Junctional Tree Variational Auto-encoder
deargen/molskill
Learning chemical intuition from humans in the loop. Supporting code.
deargen/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
deargen/PretrainYourLoss
deargen/reduce-binary
Automatically compile and release "reduce".
deargen/seldon-core
Seldon-core v2 for local docker deployment
deargen/swag_original
Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"