maxischuh's Stars
Future-House/paper-qa
High accuracy RAG for answering questions from scientific documents with citations
ranaroussi/quantstats
Portfolio analytics for quants, written in Python
aqlaboratory/openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
agemagician/ProtTrans
ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.
mims-harvard/TDC
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Hannah-Sten/TeXiFy-IDEA
LaTeX support for the IntelliJ platform by JetBrains.
PatWalters/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
basf/MolPipeline
A Python package for processing molecules with RDKit in scikit-learn
whitead/minimalaf
Minimal AlphaFold
SeonghwanSeo/PharmacoNet
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
advaitgosai/autocite
simple bibtex generator for any text with \cite{}
MichaelGrupp/TTT
TUM Thesis Template - LaTeX template in the new corporate design of TU München (inofficial)
dahvida/NP_Fingerprints
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.
automl-conf/LatexTemplate
Latex Template for AutoML-Conf
dahvida/GBM_Benchmarking
Scripts to reproduce the results of the paper "Practical guidelines for the use of Gradient Boosting for molecular property prediction".
dahvida/AIC_Finder
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
maxischuh/TwinBooster
Package for TwinBooster. Enables fast and powerful zero-shot molecular property prediction.
maxischuh/BarlowDTI
Accurate prediction of drug–target interactions in drug discovery.
dahvida/custom_gbm
JAX-based implementation of custom loss functions for LightGBM
JoshuaHesse/DataValuationPlatform
sieber-lab/NP_Fingerprints
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.