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spectrai: a deep learning framework for spectral data
Supporting code for the paper «Generative molecular design in low data regimes»
TidyMS: Tools for working with MS data in untargeted metabolomics
DeepEE: Deep Event Extraction Algorithm Gallery (基于深度学习的开源中文事件抽取算法汇总)
Using deep learning to generate in silico spectral libraries for data-independent acquisition analysis.
FedDCT: A Novel Federated Learning Approach for Training Large Convolutional Neural Networks
Official PyTorch Implementation for the "Distilling Datasets Into Less Than One Image" paper.
Prediction molecular structure from NMR spectra
Attention-based Hybrid CNN-LSTM and Spectral Data Augmentation for COVID-19 Diagnosis from Cough Sound
Graph-based machine learning for chemical property prediction
Implementation of Kolmogorov-Arnold Network (KAN) for Recommendations
A deep learning framework for predicting chemical synthesis
fuses molecular language and graph representation for property prediction
From RGB to NIR: Predicting of near infrared reflectance from visible spectrum aerial images of crops.
Pytorch implementation for NeurIPS-23:"GNNEvaluator: Evaluating GNN Performance On Unseen Graphs Without Labels"
Repo for paper "Inverse deep learning methods and benchmarks for artificial electromagnetic material design"
Analyzing thin-layer chromatography (TLC) chromatograms
A MolProbity-style visualization plugin for PyMOL
Transformer-based molecular generative model for antiviral drug design
Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)
VS-Analysis: A Python Script to Analyze Virtual Screening Results of Autodock Vina
Accelerating Bayesian reaction optimization with limited data
[ICML 2024] Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models
Data and Code of ICLR 2024 Paper : When SMILES have Language: Drug Classification using Text Classification Methods on Drug SMILES Strings
Repository for Distributed representations of graphs for drug pair scoring
Final project for the Advance Machine Learning course