夏天的花卷's Projects
Source code and demos for "Rapid identification of pathogenic bacteria using Raman spectroscopy and deep learning"
Source code and demos for "Scale-adaptive Deep Model for Bacterial Raman Spectra Identification"
Joint training of denoising and segmentation.
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Implementation of multimode transformer architecture used for graph2graph, spectra2graph, and graph+spectra2rgaph prediction tasks
Official data repository for the Open Reaction Database
Patch-based Convlutional Encoder for vibrational spectrum recognition
Official implementation of pre-training via denoising for TorchMD-NET
Generator useful to handle Raman spectra data augmentation for keras models
A Real-World Benchmark for Reinforcement Learning based Recommender System
Predicting molecular structure from Infrared (IR) Spectra
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