kseniiatuholukova

Kseniia Tuholukova's starred repositories

HybridAGI

The Programmable Neuro-Symbolic AGI that lets you program its behavior using Graph-based Prompt Programming: for people who want AI to behave as expected

Language:PythonGPL-3.037400

Umol

Protein-ligand structure prediction

Language:Jupyter Notebook16800

CGIP

A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)

Language:PythonMIT1000

biodiffusion

A list of manuscripts/tools using diffusion on biological enttieis

MIT9500

MultiPPIMI

A deep learning framework for predicting interactions between protein-protein interaction targets and modulators

Language:PythonMIT1100

ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

Language:PythonMIT6100

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.

Language:GroovyMIT23400

druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

Language:PythonGPL-3.09500

DeepRank-GNN-esm

Graph Network for protein-protein interface including language model features

Language:PythonApache-2.02400

LS-MolGen

A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation

Language:Jupyter NotebookApache-2.03200

targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

Language:Python19100

Awesome-LLM-KG

Awesome papers about unifying LLMs and KGs

174800

LLM4Mol

A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, protein research, and material science.

MIT200

papers_for_protein_design_using_DL

List of papers about Proteins Design using Deep Learning

GPL-3.0121800

papers_for_protein_design_using_DL

List of papers about Proteins Design using Deep Learning

GPL-3.0300

DGraphDTA

a novel DTA predition method using graph neural network

Language:Python7000

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

Language:PythonMIT18400

DiffSBDD

A Euclidean diffusion model for structure-based drug design.

Language:PythonMIT30500

causalnex

A Python library that helps data scientists to infer causation rather than observing correlation.

Language:PythonNOASSERTION219700

examples

A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.

Language:PythonBSD-3-Clause2207400

annotated_deep_learning_paper_implementations

🧑‍🏫 60 Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), gans(cyclegan, stylegan2, ...), 🎮 reinforcement learning (ppo, dqn), capsnet, distillation, ... 🧠

Language:PythonMIT5216800

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