Kenneth Atz

MarkushGrapher. [CVPR 26] MarkushGrapher-2: End-to-end Multimodal Recognition of Chemical Structures

PaCMAP. PaCMAP: Large-scale Dimension Reduction Technique Preserving Both Global and Local Structure

boltz. Official repository for the Boltz biomolecular interaction models

alphafold3. AlphaFold 3 inference pipeline.

Protenix. Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

ChemDataExtractor. Automatically extract chemical information from scientific documents

dragonfly_gen. De novo drug design with deep interactome learning

lsfml. Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

bcpaff. Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

crem. CReM: chemically reasonable mutations framework

medchem_moves. Python

mmpdb. A package to identify matched molecular pairs and use them to predict property changes.

openfold. Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

PCS-CPMG. XPLOR-NIH code and test datasets for PCS-CPMG methodology

SpookyNet. Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"

SmartCity. the Smart City Plan

archigan. Data wrangling for pix2pix training of an ArchiGAN pipeline

RAscore. Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

aizynthfinder. A tool for retrosynthetic planning

delfta. Δ-QML for medicinal chemistry

egnn. Python

se3-transformer-public. code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

tensor2tensor. Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.

attention-is-all-you-need-pytorch. A PyTorch implementation of the Transformer model in "Attention is All You Need".

awesome-ml-courses. Awesome free machine learning and AI courses with video lectures.

dp3t-sdk-ios. The DP3T-SDK for iOS

pegasus. Python

molgym. Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

AI_Curriculum. Open Deep Learning and Reinforcement Learning lectures from top Universities like Stanford, MIT, UC Berkeley.

enso. energetic sorting of conformer rotamer ensembles

isicle. In silico chemical library engine for high-accuracy chemical property prediction

map4. The MinHashed Atom Pair fingerprint of radius 2

Swift-at-Artsy. Repo for the notes for Swift at Artsy

eigen. The Art World in Your Pocket or Your Trendy Tech Company's Tote, Artsy's mobile app.

jasper. Full-featured Jekyll port of Ghost's default theme Casper 👻

trax. Trax — Deep Learning with Clear Code and Speed

ligdream. Novel molecules from a reference shape!

rxn4chemistry. Python wrapper for the IBM RXN for Chemistry API

pytorch3d. PyTorch3D is FAIR's library of reusable components for deep learning with 3D data

global-chem. A Knowledge Graph of Common Chemical Names to their Molecular Definition

cormorant. Codebase for Cormorant Neural Networks

pytorch_geometric. Graph Neural Network Library for PyTorch

FARM. :house_with_garden: Fast & easy transfer learning for NLP. Harvesting language models for the industry. Focus on Question Answering.

psi4. Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

transformer-lm. Transformer language model (GPT-2) with sentencepiece tokenizer

zamia-ai. Free and open source A.I. system based on Python, TensorFlow and Prolog.

transformers. 🤗 Transformers: the model-definition framework for state-of-the-art machine learning models in text, vision, audio, and multimodal models, for both inference and training.

mlscheduling. Jupyter Notebook

legal_dna_2020. Course materials for "Sequencing Legal DNA: NLP for Law and Political Economy", to be taught at ETH February-May 2020

MolecularTransformer. Python

simpletransformers. Transformers for Information Retrieval, Text Classification, NER, QA, Language Modelling, Language Generation, T5, Multi-Modal, and Conversational AI

guacamol_baselines. Baselines models for GuacaMol benchmarks

moses. Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

robot_judge_2019. Course materials for "Building a Robot Judge: Data Science for the Law", Spring 2019

sparrow. C++

bert. TensorFlow code and pre-trained models for BERT

mcdock. McDock: Simple Monte Carlo docking algorithm in C++

chemical_vae. Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

dl4chem-geometry. Python

schnetpack. SchNetPack - Deep Neural Networks for Atomistic Systems

SchNet. SchNet - a deep learning architecture for quantum chemistry

qml. QML: Quantum Machine Learning

google-research. Google Research