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
drmaruyama/pymanopt
Python toolbox for optimization on Riemannian manifolds with support for automatic differentiation
drmaruyama/AMGX
Distributed multigrid linear solver library on GPU
drmaruyama/CFDPython
A sequence of Jupyter notebooks featuring the "12 Steps to Navier-Stokes" http://lorenabarba.com/
drmaruyama/Chemformer
drmaruyama/cuQuantum
Home for cuQuantum Python & NVIDIA cuQuantum SDK C++ samples
drmaruyama/deep-learning-from-scratch
『ゼロから作る Deep Learning』(O'Reilly Japan, 2016)
drmaruyama/deep-learning-from-scratch-4
drmaruyama/Deep-Reinforcement-Learning-Book
書籍「つくりながら学ぶ!深層強化学習」のサポートリポジトリです
drmaruyama/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
drmaruyama/differentiable_BTR
Jupyter notebooks for end-to-end differentiable blind tip reconstruction
drmaruyama/drmaruyama
drmaruyama/EPISOL
The Expanded Package for IET Solvation
drmaruyama/espsim
Scoring of shape and ESP similarity with RDKit
drmaruyama/gr-predictor
drmaruyama/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
drmaruyama/legate.core
The Foundation for All Legate Libraries
drmaruyama/mdgrad
Pytorch differentiable molecular dynamics
drmaruyama/molGCT
drmaruyama/ogb-lsc-pcqm4mv2
The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured data
drmaruyama/plumed2
Development version of plumed 2
drmaruyama/POT
POT : Python Optimal Transport
drmaruyama/pyscfad
PySCF with auto-differentiation
drmaruyama/python_chem_chem_eng
Python で気軽に化学・化学工学
drmaruyama/python_doe_kspub
Pythonで学ぶ実験計画法入門 ベイズ最適化によるデータ解析
drmaruyama/pytorch_cluster
PyTorch Extension Library of Optimized Graph Cluster Algorithms
drmaruyama/sample_NNP
nnp sample
drmaruyama/SI_ci-2022-00192m
drmaruyama/Transformer-M
One Transformer Can Understand Both 2D & 3D Molecular Data
drmaruyama/TransformersCanDoBayesianInference
Official Implementation of "Transformers Can Do Bayesian Inference", the PFN paper