[NeurIPS 2024 Datasets and Benchmarks Track] Benchmarking PtO and PnO Methods in the Predictive Combinatorial Optimization Regime

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

Coley Research Group website

The tools that constitute a nontargeted LCMS metabolomics data processing pipeline, created and used by the Broad Institute Metabolomics Platform.

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Official repository for the ProteinGym benchmarks

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics

The CP-SAT Primer: Using and Understanding Google OR-Tools' CP-SAT Solver

An object-aware diffusion model for generating chemical reactions

[NeurIPS 2023] T2T: From Distribution Learning in Training to Gradient Search in Testing for Combinatorial Optimization

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

Predicting MS1 precursor chemical formula from MS/MS data

molfeat - the hub for all your molecular featurizers

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

Predicting tandem mass spectra from molecules

Deep Declarative Networks

[ICLR 2023] "On Representing Mixed-Integer Linear Programs by Graph Neural Networks" by Ziang Chen, Jialin Liu, Xinshang Wang, Jianfeng Lu, Wotao Yin.

[NeurIPS 2022] "NSNet: A General Neural Probabilistic Framework for Satisfiability Problems"

[SIGKDD 2023] HardSATGEN: Understanding the Difficulty of Hard SAT Formula Generation and A Strong Structure-Hardness-Aware Baseline

Enjoy computation resources sharing at your laboratory with lxc-gpu!

Official implementation of our ICML 2023 paper "LinSATNet: The Positive Linear Satisfiability Neural Networks".

Implementation of our ICLR 2023 paper "ROCO: A General Framework for Evaluating Robustness of Combinatorial Optimization Solvers on Graphs".

PbO-CCSAT is a highly configurable stochastic local search solver for solving propositional satisfiability (SAT).

Awesome Artificial Intelligence for Electronic Design Automation Papers.

Official implementation non-autoregressive combinatorial optimizaiton solvers, covering our ICLR 2023 paper and SCIENTIA SINICA Informationis paper

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.