Encoding MS/MS spectra using formula transformers for inferring molecular properties

Encoding MS/MS spectra using formula transformers for inferring molecular properties

MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)

Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)

Code for visualizing the loss landscape of neural nets

[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

Academic Research Skills for Claude Code: research → write → review → revise → finalize

WeFlow - 一个本地的微信聊天记录导出和年度报告应用

Mixed continous/categorical flow-matching model for de novo molecule generation.

SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.

This repository provides the details code of paper:

WWW'24 paper: "Fast Inference of Removal-Based Node Influence"

Official implementation of “Evaluating Neighbor Explainability for Graph Neural Networks”

gnn explainer

The official codes and implementations of the UnGSL method in the paper: **"Uncertainty-aware Graph Structure Learning"**.

GNNs Getting ComFy: Community and Feature Similarity Guided Rewiring (ICLR 2025)

Spectral Graph Pruning Against Over-squashing and Over-smoothing (NeurIPS 2024)

Code for GPER algorithm

A PyTorch Geometric implementation of the Greedy Total Resistance (GTR) rewiring algorithm.

CycleResearcher: Improving Automated Research via Automated Review

Can LLMs Convert Graphs to Text-Attributed Graphs? NAACL 25