Pinned Repositories
1D-RMDFT
3D-RISM
3D-RISM-CUDA
3D-RISM-CUDA-MPI
3D-RISM-MPI
3D-RISM-Tinker
3D-RISM on Tinker
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
fundamental-measure-theory-for-hard-disk
A classical density functional theory code for hard disk crystal
otbook
書籍『最適輸送の理論とアルゴリズム』のサポートページです。
pymanopt
Python toolbox for optimization on Riemannian manifolds with support for automatic differentiation
drmaruyama's Repositories
drmaruyama/3D-RISM-CUDA
drmaruyama/3D-RISM-CUDA-MPI
drmaruyama/otbook
書籍『最適輸送の理論とアルゴリズム』のサポートページです。
drmaruyama/3D-RISM-Tinker
3D-RISM on Tinker
drmaruyama/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
drmaruyama/aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
drmaruyama/cpp_software_design
Code Examples from "C++ Software Design: Design Principles and Patterns for High-Quality Software" (ISBN: 1098113160)
drmaruyama/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
drmaruyama/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
drmaruyama/fepsuite
Software package for FEP
drmaruyama/Getting_started_with_MI
drmaruyama/guv_tools
drmaruyama/Hands-On-Transfer-Learning-with-Python
Hands On Transfer Learning with Python, published by Packt
drmaruyama/htp_md
Shared repo for trajectory analysis and infrastructure development
drmaruyama/ipcsp
Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
drmaruyama/ml4chem
「機械学習による分子最適化」のサポートページ
drmaruyama/MLQD
MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics
drmaruyama/MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
drmaruyama/MTL_ChiParameter
Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
drmaruyama/mypythonpkg
python packages for HPC
drmaruyama/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
drmaruyama/PolymerGNN
Polymer property prediction with GNNs and deep set learning.
drmaruyama/Probabilistic-Programming-and-Bayesian-Methods-for-Hackers
aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)
drmaruyama/pyRISM
Pedagogical implementation of the Reference Interaction-Site Model (RISM) equation
drmaruyama/pyRISM-CNN
drmaruyama/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
drmaruyama/rid-kit
Reinforced dynamics
drmaruyama/SolvBERT
This is the code for "SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes" paper. The preprint of this paper can be found in ChemRxiv with https://doi.org/10.26434/chemrxiv-2022-0hl5p
drmaruyama/spring_school_2024
repository for sample used in 2024 spring school
drmaruyama/torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers