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Cloud189Checkin Public
Forked from wes-lin/Cloud189Checkin天翼网盘自动签到
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DFTB-recipes Public
Forked from dftbplus/recipesDFTB+ recipes
Creative Commons Attribution Share Alike 4.0 International UpdatedNov 12, 2023 -
PyThinFilm Public
Forked from ATB-UQ/PyThinFilm真空沉积+溶剂蒸发模拟
Python GNU General Public License v3.0 UpdatedOct 20, 2023 -
fromage Public
Forked from Crespo-Otero-group/fromageFramework for Molecular Aggregate Excitation
Python MIT License UpdatedOct 5, 2023 -
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JACoPO Public
Forked from dpadula85/JACoPOA Program for the calculation of electronic couplings with various methods
Python GNU General Public License v3.0 UpdatedJul 6, 2023 -
DrugEx Public
Forked from XuhanLiu/DrugExDeep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
Python MIT License UpdatedJul 6, 2023 -
COBOL Public
Forked from MolecularMaterials/COBOLChemistry Oriented Bayesian Optimization Library Active Learning
Jupyter Notebook MIT License UpdatedJun 19, 2023 -
Python-based-polymer-unit-recognition-script-PURS- Public
Forked from xinyue123-q/Python-based-polymer-unit-recognition-script-PURS-PURS provides the following functions: 1. Polymer-units in a series of SMILES are identified. 2. Establish a database based on polymer-units of input data. 3. Classify the polymer-Unit in the datab…
Python UpdatedMay 16, 2023 -
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B1-C2022---CNN-RNN-GNN-OPV--- Public
Forked from YanLabAI/OPVsEnergy Conversion Efficiency based on end-to-end deep learning
Jupyter Notebook UpdatedFeb 17, 2023 -
controlled-peptide-generation Public
Forked from IBM/controlled-peptide-generationsource code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"
Python Apache License 2.0 UpdatedFeb 10, 2023 -
DL-tuning-book Public
Forked from google-research/tuning_playbook深度学习调参手册A playbook for systematically maximizing the performance of deep learning models.
Other UpdatedJan 30, 2023 -
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relativistic-GAN Public
Forked from Xiyuan-Quantitative-Technology/relativistic-GANEfficient Adversarial Generations of fluorescent molecules
Python UpdatedNov 1, 2022 -
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pytorch_geometric Public
Forked from pyg-team/pytorch_geometricGraph Neural Network Library for PyTorch
Python MIT License UpdatedAug 26, 2022 -
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gputasker Public
Forked from cnstark/gputaskerAn 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
Python MIT License UpdatedAug 19, 2022 -
chemdataextractor2 Public
Forked from CambridgeMolecularEngineering/chemdataextractor2ChemDataExtractor Version 2.0
HTML Other UpdatedJun 8, 2022 -
megnet Public
Forked from materialsvirtuallab/megnetGraph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJun 6, 2022 -
Paper-Writing-Tips Public
Forked from MLNLP-World/Paper-Writing-TipsMLNLP社区用来帮助大家避免论文投稿小错误的整理仓库。 Paper Writing Tips
UpdatedMay 29, 2022 -
Adversarial-generation Public
Forked from Xiyuan-Quantitative-Technology/Adversarial-generationAdversarial generations of efficient thermally activated delayed fluorescence molecules
Python UpdatedMay 21, 2022 -
uvvisml Public
Forked from learningmatter-mit/uvvismlPredict optical properties of molecules with machine learning.
Jupyter Notebook MIT License UpdatedMay 17, 2022 -
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OpenChem Public
Forked from Mariewelt/OpenChemOpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Python MIT License UpdatedApr 27, 2022