briankarlberg

MolCRAFT

Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"

posecheck

Pose checks for 3D Structure-based Drug Design methods

jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

GenePT

mhnn

Molecular Hypergraph Neural Network

RepoRT

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics

OpenFermion

The electronic structure package for quantum computers.

CarDEC

MIRA

Python package for analysis of multiomic single cell RNA-seq and ATAC-seq.

depthcharge

A deep learning toolkit for mass spectrometry

keras-io

Keras documentation, hosted live at keras.io

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

MetBrewer

Color palette package in R inspired by works at the Metropolitan Museum of Art in New York

NCI-DOE-Collab-Pilot1-Gene-Expression-Autoencoder

amlresistancenetworks

AMPL

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

panCancerModelSystems

This project will explore the differences between model systems to identify systemic biases across tumors and models toward mapping from one to the other.

ConPLex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

ivy

Convert Machine Learning Code Between Frameworks

TSFS

Deep Feature Selection using Teacher Student Network

PepFormer

atlas_genetic_scores_omic_traits

This repository houses scripts for training genetic scores of omic traits in INTERVAL

DESP

DESP: Demixing Cell State Profiles in Dynamic Bulk Omics

JARVIS

JARVIS, a system to connect LLMs with ML community. Paper: https://arxiv.org/pdf/2303.17580.pdf

tracr

ipu_tensorflow_addons

IPU TensorFlow Addons

MuSIC

Multi-Scale Integrated Cell

xla

A machine learning compiler for GPUs, CPUs, and ML accelerators

PharmacoGx

R package to analyze large-scale pharmacogenomic datasets.

AlphaLink

AlphaLink: Integrating crosslinking MS data into OpenFold