Projects in Awesome Lists by AspirinCode

https://github.com/AspirinCode/papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

deep-generative-models diffusion drug-design energy-based-model gan generative-ai gnns lstm molecular-design prompt-learning reinforcement-learning rnn score-based-generative-models transformer vae

Last synced: 14 Mar 2025

https://github.com/aspirincode/papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

deep-generative-models diffusion drug-design energy-based-model gan generative-ai gnns lstm molecular-design prompt-learning reinforcement-learning rnn score-based-generative-models transformer vae

Last synced: 24 Mar 2025

https://github.com/aspirincode/ippigan

De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors

deep-molecular-generative-models drug-discovery drug-likeness ppi ppi-inhibitor protein-protein-interaction qed qeppi

Last synced: 22 Jul 2025

https://github.com/aspirincode/transantivirus

Transformer-based molecular generative model for antiviral drug design

antiviral iupac molecular-generative-models transformer-architecture

Last synced: 24 Jul 2025

https://github.com/aspirincode/alphappimd

Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks

ambertools deep-generative-model dockq molecular-dynamics openmm ppi protein-protein-complexes transformers

Last synced: 24 Jul 2025

https://github.com/aspirincode/awesome-chemicalspectraai

AI for Chemical Spectra

ir-spectroscopy mass-spectrometry nmr-spectroscopy

Last synced: 07 Feb 2026

https://github.com/aspirincode/genippi

Interface-aware molecular generative framework for protein-protein interaction modulators

cwgan-gp drug-design genippi gnns molecular-generative-models protein-protein-interaction protein-protein-interface qed qeppi

Last synced: 24 Jul 2025

https://github.com/aspirincode/drugai_drug-likeness

Drug-Likeness

drug-likeness lipinski qed qeppi ro3 ro5

Last synced: 24 Jul 2025

https://github.com/aspirincode/md-analysis-tools-scripts

Tools and scripts for analyses of molecular dynamics simulations

Last synced: 05 Jan 2026

https://github.com/aspirincode/drug-likeness_space

Explore drug-like space with deep generative models

drug-likeness qed qeppi transformer-architecture

Last synced: 24 Jul 2025

https://github.com/aspirincode/diffiupac

Diffusion-based generative drug-like molecular editing with chemical natural language

diffiupac diffusion-models iupac qed qeppi transformer

Last synced: 24 Jul 2025

https://github.com/aspirincode/qrci

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity

chemical-space molecular-design molecular-diversity molecular-optimization qrci ring ring-systems

Last synced: 13 Aug 2025

https://github.com/aspirincode/iupacgpt

IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation

gpt iupac molecular-property-prediction transformer

Last synced: 24 Oct 2025

https://github.com/aspirincode/ai4chemistry-zoo

Last synced: 08 Feb 2026

https://github.com/aspirincode/amptrans-lstm

Application of deep generative model discovers novel and diverse functional peptides against microbial resistance

deep-generative-model lstm peptide transformer

Last synced: 24 Jul 2025

https://github.com/aspirincode/stackppi

Improving protein-protein interactions prediction accuracy using XGBoost feature selection and stacked ensemble classifier

Last synced: 24 Mar 2025

https://github.com/aspirincode/lgbm-dtis

LGBM-DTIs: Predicting drug-target interactions using LightGBM with protein multi-information and molecular structure

Last synced: 04 Jan 2026

https://github.com/aspirincode/dnn-dtis

DNN-DTIs: improved drug-target interactions prediction using XGBoost feature selection and deep neural network

Last synced: 22 Feb 2026

https://github.com/aspirincode/gromacs-notebook

Last synced: 19 Mar 2026

https://github.com/aspirincode/molgen

in-silico generation of molecules using fragments

Last synced: 19 Mar 2026

https://github.com/aspirincode/awesome_for_material_discovery_using_dl

Last synced: 05 Jan 2026

https://github.com/aspirincode/tensorflow__cheminformatics_smiles_to_pic50_convolutional-network

Last synced: 24 Mar 2025

https://github.com/aspirincode/masstrixr

masstrixR - Annotation tools for MS-based metabolomics

Last synced: 14 Oct 2025

https://github.com/aspirincode/aspirincode

Config files for my GitHub profile.

config github-config

Last synced: 13 Feb 2026