calculatechen Goto Github PK

189pan

天翼云盘（支持多账号）自动签到

a1-e2018-machine-learning-pholed

Regression model based on OLED data collected

adversarial-generation

Adversarial generations of efficient thermally activated delayed fluorescence molecules

attentivefp

b1-c2022---cnn-rnn-gnn-opv---

Energy Conversion Efficiency based on end-to-end deep learning

chemdataextractor2

ChemDataExtractor Version 2.0

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

cnn-for-nfa

The dataset and the code of the article "Convolutional neural networks for the design and analysis of non-fullerene acceptors"

cobol

Chemistry Oriented Bayesian Optimization Library Active Learning

controlled-peptide-generation

source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"

curiosity-in-exploring-chemical-spaces-intrinsic-rewards-for-molecular-reinforcement-learning

Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning

dftb-recipes

DFTB+ recipes

django-docker-tutorial

手把手的 django-docker-mysql-nginx-gunicorn 部署教程

dl

dl-

深度学习工程师生存指南

dl-tuning-book

深度学习调参手册A playbook for systematically maximizing the performance of deep learning models.

drugex

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

feature-engineering-handbook

A practical feature engineering handbook

fl_chemts

molecule design for fluorescence

fromage

Framework for Molecular Aggregate Excitation

ga_based_automl

gpueater

Eat your GPUs

gputasker

An awesome gpu tasks scheduler. 轻量好用的GPU机群任务调度工具。觉得有用可以点个star

iltox

无论文对应

ist_screening

jacopo

A Program for the calculation of electronic couplings with various methods

low-data-generative-models

materials-images-spectra

This repository contains code for handling the materials images and spectra dataset that is the largest expermental materials science dataset containign composition, images, UV-Vis spectra and processing information for over 180.000 compositions

md-structure-factor

Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories