Pinned Repositories
biopython
Official git repository for Biopython (originally converted from CVS)
datamol
Molecular Processing Made Easy.
molfeat
molfeat - the hub for all your molecular featurizers
safe
A single model for all your molecular design tasks
FisherExact
Fisher exact test for mxn contingency table in python
molfeat-hype
Can ChatGPT generate molecular features ?
profileNJ
Gene tree correction using species tree and NJ
smexplainer
Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
SuffixTreeJS
Generalized suffix tree (Ukkonen's algorithm) in javascript.
exmol
Explainer for black box models that predict molecule properties
maclandrol's Repositories
maclandrol/FisherExact
Fisher exact test for mxn contingency table in python
maclandrol/SuffixTreeJS
Generalized suffix tree (Ukkonen's algorithm) in javascript.
maclandrol/smexplainer
Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
maclandrol/molfeat-hype
Can ChatGPT generate molecular features ?
maclandrol/graphormer-pretrained
Packaging of Graphormer, a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material discovery, drug discovery, etc.
maclandrol/c3pO
Experiment with Conformal Prediction
maclandrol/faiss
A library for efficient similarity search and clustering of dense vectors.
maclandrol/baal-feedstock
A conda-smithy repository for baal.
maclandrol/bootcamp
The bootcamp for Milvus, including benchmarking, solutions, and application scenarios.
maclandrol/crewAI
Framework for orchestrating role-playing, autonomous AI agents. By fostering collaborative intelligence, CrewAI empowers agents to work together seamlessly, tackling complex tasks.
maclandrol/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
maclandrol/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
maclandrol/EVcouplings
Evolutionary couplings from protein and RNA sequence alignments
maclandrol/exmol
Explainer for black box models that predict molecule properties
maclandrol/fastmoe
A fast MoE impl for PyTorch
maclandrol/github-issue-templates
:symbols: A collection of GitHub issue and pull request templates
maclandrol/maclandrol.github.io
A blog, that's all!
maclandrol/mol-deepchecks
Test Suites for Validating ML Models & Data. Deepchecks is a Python package for comprehensively validating your machine learning models and data with minimal effort.
maclandrol/mol_property
Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
maclandrol/MolGpKa
The graph-convolutional neural network for pka prediction
maclandrol/multi-task-learning
Code for the ICML 2021 paper "Bridging Multi-Task Learning and Meta-Learning: Towards Efficient Training and Effective Adaptation", Haoxiang Wang, Han Zhao, Bo Li.
maclandrol/nonconformist
Python implementation of the conformal prediction framework.
maclandrol/openpharmacophore
First steps of an open library to work with pharmacophoric points and pharmacophores.
maclandrol/padelpy
A Python wrapper for PaDEL-Descriptor software
maclandrol/ptranking
Learning to Rank in PyTorch
maclandrol/pytorch_geometric
Geometric Deep Learning Extension Library for PyTorch
maclandrol/rdkit
The official sources for the RDKit library
maclandrol/reformer-pytorch
Reformer, the efficient Transformer, in Pytorch
maclandrol/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
maclandrol/transformers
🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.