mathcom

25-1_GM_unCLIP

25-1 생성모델 / 전영은 / (2022)(ArXiv) Hierarchical Text-Conditional Image Generation with CLIP Latents

COMA

COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses

CPR

Identification of heterogeneous biomarkers for breast cancer using Clustering and PageRank algorithms (bioinformatics)

G2Vec

G2Vec: Distributed gene representations for identification of cancer prognostic genes (Scientific Reports)

HAPC-OCSR

OCSR implemented by Hallym APCLab

MolBit

De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)

OCSAug

OCSAug: Diffusion-based Optical Chemical Structure Data Augmentation for Improved Hand-drawn Chemical Structure Image Recognition

PathNetDRP

PathNetDRP: A Novel Biomarker Discovery Framework Using Pathway and Protein-Protein Interaction Networks for Immune Checkpoint Inhibitor Response Prediction

ReBADD-SE

ReBADD-SE: Multi-objective molecular optimisation using SELFIES fragment and off-policy self-critical sequence training

RefDNN

RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)

mathcom/RefDNN

RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)

mathcom/MolBit

De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)

mathcom/CPR

Identification of heterogeneous biomarkers for breast cancer using Clustering and PageRank algorithms (bioinformatics)

mathcom/Affinity2Vec

Drug-target binding affinity prediction using representation learning, graph mining, and machine learning

mathcom/BT4MolGen

Back translation for molecule generation (bioinformatics 2022)

mathcom/myknowhow_seaborn

share my know-how to make an effective data visualization using python

mathcom/chemprop

Message Passing Neural Networks for Molecule Property Prediction

mathcom/DeepFMPO

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

mathcom/DeepPurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

mathcom/DrugExV2

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

mathcom/ELECTRA-DTA

ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding

mathcom/GeniePath-pytorch

This is a PyTorch implementation of the GeniePath model in <GeniePath: Graph Neural Networks with Adaptive Receptive Paths> (https://arxiv.org/abs/1802.00910)

mathcom/guacamol

Benchmarks for generative chemistry

mathcom/hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

mathcom/icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

mathcom/JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

mathcom/Knob-Representation

mathcom/LIMO

LIMO: Latent Inceptionism for Targeted Molecule Generation (ICML2022)

mathcom/Modof

The implementation of Modof for Molecule Optimization

mathcom/moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mathcom/mso

Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert

mathcom/normalizing-flows

PyTorch implementation of normalizing flow models

mathcom/OCSR_Review

This repository contains the information related to the benchmark study on openly available OCSR tools

mathcom/pymoo

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

mathcom/REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

mathcom/ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

mathcom/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

mathcom/SmilesPE

SMILES Pair Encoding: A data-driven substructure representation of chemicals

mathcom/sparsemax-pytorch

Implementation of Sparsemax activation in Pytorch

mathcom/stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES