ZoeLee0220

reaction_yield_nn

Uncertainty-aware prediction of chemical reaction yields with graph neural networks

reaction_yield_pretrained_gnn

Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"

rxn_yields

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

yield-rxn

Code for the paper: Graph Neural Networks for Predicting Chemical Reaction Performance

DKL-for-Reaction-Outcome-Prediction

MathModel

研究生数学建模，本科生数学建模、数学建模竞赛优秀论文，数学建模算法，LaTeX论文模板，算法思维导图，参考书籍，Matlab软件教程，PPT

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Transfer-learning-guided-the-discovery-of-efficient-perovskite-oxide-for-alkaline-water-oxidation

Code and data for "Transfer learning guided the discovery of efficient perovskite oxide for alkaline water oxidation"

Predictive_Entropy_Search

NERF

Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)

ShiArthur03

MIRACLE

Multi-view Graph Contrastive Representation Learning for Drug-drug Interaction Prediction

MultiHeadVGAEs

Official Repository for different models based on MultiHead VGAEs.

PFS-GNN-bipartite

DS_lab_HW3

GexMolGen

Cross-modal generation of molecules from gene expression inputs.

mff

DKNet

Official implementation for ECCV 2022 paper "3D Instances as 1D Kernels".

bo_photocats

The source code of the Bayesian optimization of photocatalysts research project.

Deep-Kernel-GP

Deep Kernel Learning. Gaussian Process Regression where the input is a neural network mapping of x that maximizes the marginal likelihood

awesome-free-chatgpt

🆓免费的 ChatGPT 镜像网站列表，持续更新。List of free ChatGPT mirror sites, continuously updated.

pyGPGO

Bayesian optimization for Python

ML_System_for_Photosensitizer_Design

This is the code and data by Jiali Li and Pengfei Cai for the paper "Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principle Simulations"

TreeSmoothing

Post-hoc Regularization of Tree Ensembles

Fast-Cat

SMAC3

SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization

PESC-HPC

sunyitong_python

auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.