craldaz

craldaz's Stars

• keiradams/SQUID

  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

  Language:Python576

• wasiahmad/Awesome-LLM-Synthetic-Data

  A reading list on LLM based Synthetic Data Generation 🔥

  90749

• volkamerlab/kinodata-3D-affinity-prediction

  DL models to test added value of using generated complex data for affinity prediction

  Language:Python64

• hesther/espsim

  Scoring of shape and ESP similarity with RDKit

  Language:Jupyter Notebook20747

• FredrikSvenssonUK/tox21_conformal

  Language:Python113

• Arize-ai/phoenix

  AI Observability & Evaluation

  Language:Jupyter Notebook4.4k324

• jmanhype/Storm

  Language:Jupyter Notebook94

• nanxstats/logd74

  A high-quality hand-curated logD7.4 dataset of 1,130 compounds

  189

• RamXX/FridayMusic

  Determines your "mood" for the week and uses AI to generate a music playlist.

  Language:Python82

• DataExpert-io/data-engineer-handbook

  This is a repo with links to everything you'd ever want to learn about data engineering

  Language:Jupyter Notebook23.9k4.3k

• PeterGriffinJin/Awesome-Language-Model-on-Graphs

  A curated list of papers and resources based on "Large Language Models on Graphs: A Comprehensive Survey" (TKDE)

  83057

• petermr/pygetpapers

  a Python version of getpapers

  Language:Python819

• vijaydwivedi75/lrgb

  Long Range Graph Benchmark, NeurIPS 2022 Track on D&B

  Language:Jupyter Notebook15421

• mlabonne/llm-course

  Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.

  Language:Jupyter Notebook40.5k4.3k

• MolecularAI/aizynthfinder

  A tool for retrosynthetic planning

  Language:Python606136

• chainer/chainer-chemistry

  Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

  Language:Python643132

• aws-samples/awesome-protein-analysis-on-aws

  A curated list of resources for protein analysis on AWS

  274

• biomed-AI/MolRep

  MolRep: A Deep Representation Learning Library for Molecular Property Prediction

  Language:Python12629

• Aouidate/Chemoinformatics-tutos

  Compilation of chemoinformatics and machine learning techniques

  Language:Jupyter Notebook5410

• moyiming1/Retrosynthesis-pathway-ranking

  Language:Python216

• MolecularAI/PaRoutes

  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

  Language:Python729

• ghiander/novana

  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

  Language:Python355

• Carlssonlab/conformalpredictor

  Machine learning accelerated docking screens

  Language:Python274

• universvm/obsidian-pandoc-templates

  A repository for pandoc templates. Geared for Obsidian.

  Language:TeX892

• napoles-uach/DGL_Smell

  experiments with dgl and the learn to smell kit dataset

  Language:Jupyter Notebook2

• dennybritz/reinforcement-learning

  Implementation of Reinforcement Learning Algorithms. Python, OpenAI Gym, Tensorflow. Exercises and Solutions to accompany Sutton's Book and David Silver's course.

  Language:Jupyter Notebook20.8k6.1k

• Jhy1993/HAN

  Heterogeneous Graph Neural Network

  Language:Python1.1k222

• weihua916/powerful-gnns

  How Powerful are Graph Neural Networks?

  Language:Python1.2k223

• pnnl/mol_dgnn

  Molecular Dynamic Graph Neural Network

  Language:Python192

• microsoft/tf-gnn-samples

  TensorFlow implementations of Graph Neural Networks

  Language:Python917226