Pinned Repositories
DSI-workshop-repo
-Physics-driven-discovery-and-optimization-of-hybrid-perovskite-films
02-sql
2_day_workweek
auroris
Curate datasets with ease.
AutoECM
Machine learning appoaches for the classification of Equivalent Circuit Models based on Electrochemical Impedance Spectroscopy data
BatteryML
baybe
A Bayesian Back End for Design of Experiments
bofire
Experimental design and (multi-objective) bayesian optimization.
boltz
Official repository for the Boltz-1 biomolecular interaction model
Martinmejia's Repositories
Martinmejia/boltz
Official repository for the Boltz-1 biomolecular interaction model
Martinmejia/materials
Foundation Model for Materials - FM4M
Martinmejia/fairchem
FAIR Chemistry's library of machine learning methods for chemistry
Martinmejia/orb-models
ORB forcefield models from Orbital Materials
Martinmejia/TopoBenchmark
TopoBenchmark is a Python library designed to standardize benchmarking and accelerate research in Topological Deep Learning
Martinmejia/qPO
Martinmejia/MIDASpy
Python package for missing-data imputation with deep learning
Martinmejia/matbench
Matbench: Benchmarks for materials science property prediction
Martinmejia/AutoECM
Machine learning appoaches for the classification of Equivalent Circuit Models based on Electrochemical Impedance Spectroscopy data
Martinmejia/clinic_data
Martinmejia/auroris
Curate datasets with ease.
Martinmejia/XenonPy
XenonPy is a Python Software for Materials Informatics
Martinmejia/BatteryML
Martinmejia/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Martinmejia/e3nn
A modular framework for neural networks with Euclidean symmetry
Martinmejia/openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
Martinmejia/materials_discovery
Martinmejia/transfergpbo
This will be the companion code for the benchmarking study reported in the paper Transfer Learning with Gaussian Processes for Bayesian Optimization accepted for publication at AISTATS 2022
Martinmejia/rdeditor
Simple RDKit molecule editor GUI using PySide
Martinmejia/baybe
A Bayesian Back End for Design of Experiments
Martinmejia/GGNN4Science
Martinmejia/vmd-python
Installable VMD as a python module
Martinmejia/production
Martinmejia/deep_learning_topics
Martinmejia/novana
Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
Martinmejia/bofire
Experimental design and (multi-objective) bayesian optimization.
Martinmejia/deep_learning
Martinmejia/UofT_temp
Martinmejia/estimation_machine_learning_testing
Martinmejia/02-sql