Pinned Repositories
aiida-core
The official repository for the AiiDA code
alignn
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePjZMzx3M
alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
amazon-bedrock-voice-conversation
amazon-personalize-samples
Notebooks and examples on how to onboard and use various features of Amazon Personalize
amazon-sagemaker-examples
Example notebooks that show how to apply machine learning, deep learning and reinforcement learning in Amazon SageMaker
amazon-sagemaker-script-mode
Amazon SageMaker Script Mode examples
workshop
AI and Machine Learning with Kubeflow, Amazon EKS, and SageMaker
paulrigor's Repositories
paulrigor/aiida-core
The official repository for the AiiDA code
paulrigor/alignn
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePjZMzx3M
paulrigor/alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
paulrigor/AutoDock-Vina
AutoDock Vina
paulrigor/autogen
A programming framework for agentic AI 🤖
paulrigor/bioicons
A library of free open source icons for science illustrations in biology and chemistry
paulrigor/chemreasoner
ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning
paulrigor/conditional-flow-matching
TorchCFM: a Conditional Flow Matching library
paulrigor/cp2k-mkrack
Quantum chemistry and solid state physics software package
paulrigor/d2l-en
Dive into Deep Learning: an interactive deep learning book with code, math, and discussions
paulrigor/deep-learning-containers
AWS Deep Learning Containers (DLCs) are a set of Docker images for training and serving models in TensorFlow, TensorFlow 2, PyTorch, and MXNet.
paulrigor/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
paulrigor/django-markdown-editor
Awesome Django Markdown Editor, supported for Bootstrap & Semantic-UI
paulrigor/ferminet
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
paulrigor/GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
paulrigor/harmonix
A developer portal to meet your Enterprise needs. Fast, secure, and at-scale.
paulrigor/LISA
LLM inference solution for Amazon Dedicated Cloud (LISA).
paulrigor/LLMTest_NeedleInAHaystack
Doing simple retrieval from LLM models at various context lengths to measure accuracy
paulrigor/MathBlackBox
paulrigor/mlspace
paulrigor/NeMo
NeMo: a framework for generative AI
paulrigor/open-on-demand-on-aws
paulrigor/pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
paulrigor/ProteinMPNN
Code for the ProteinMPNN paper
paulrigor/pytorch-lightning
Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.
paulrigor/semantic-kernel
Integrate cutting-edge LLM technology quickly and easily into your apps
paulrigor/swarm
Educational framework exploring ergonomic, lightweight multi-agent orchestration. Managed by OpenAI Solution team.
paulrigor/SymGen
Symbolic tensor manipulation tools and automatic code generators for high-performance computational chemistry.
paulrigor/torchani
Accurate Neural Network Potential on PyTorch
paulrigor/xlstm
Official repository of the xLSTM.