Alternatives and similar repositories for resreg:

Users that are interested in resreg are comparing it to the libraries listed below

• DTUComputeStatisticsAndDataAnalysis / MBPLS
  (Multiblock) Partial Least Squares Regression for Python
  ☆30Updated 5 years ago
• AG-Peter / encodermap
  python library for dimensionality reduction
  ☆29Updated last month
• vd1371 / PyImbalReg
  Pre-processing technics for imbalanced datasets in regression modelling
  ☆11Updated 2 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated 11 months ago
• moldyn / Clustering
  Robust and stable clustering of molecular dynamics simulation trajectories.
  ☆18Updated 2 years ago
• moldyn / MoSAIC
  Correlation-based feature selection of Molecular Dynamics simulations
  ☆27Updated 4 months ago
• geemi725 / XpertAI
  Extract structure-functions from data using XAI and LLMs
  ☆19Updated 2 months ago
• molecule-generator-collection / ChatChemTS
  ☆11Updated last month
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆22Updated 2 years ago
• daenuprobst / molzip
  The gzip classification method implemented for molecule classification.
  ☆55Updated 6 months ago
• danielvlla / Few-Shot-Learning-for-Low-Data-Drug-Discovery
  Few-shot machine learning for low-data drug discovery.
  ☆18Updated 2 years ago
• fork123aniket / Molecule-Graph-Generation
  Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
  ☆23Updated 4 months ago
• rinikerlab / GHOST
  ☆49Updated 2 years ago
• jeffrichardchemistry / pyADA
  A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
  ☆22Updated last year
• ersilia-os / zaira-chem
  Automated QSAR based on multiple small molecule descriptors
  ☆34Updated 4 months ago
• mpcrlab / MolecularTransformerEmbeddings
  Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddi…
  ☆57Updated 2 years ago
• Ramprasad-Group / copolymer_informatics
  Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
  ☆12Updated 6 months ago
• AndMastro / EdgeSHAPer
  EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
  ☆26Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆75Updated 6 months ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆23Updated 9 months ago
• pgniewko / forward_forward_vhts
  The Forward-Forward Algorithm for Drug Discovery
  ☆34Updated 2 years ago
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆52Updated 7 months ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆43Updated 2 years ago
• samuelstanton / conformal-bayesopt
  Bayesian optimization with conformal coverage guarantees
  ☆27Updated 2 years ago
• SamusRam / ProFun
  Library of models for Protein Function prediction
  ☆19Updated 2 months ago
• nrflynn2 / ml-drug-discovery
  The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
  ☆33Updated this week
• sanjaradylov / smiles-gpt
  Generative Pre-Training from Molecules
  ☆20Updated last year
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 2 years ago
• arosbio / cpsign
  CPSign - an open source modeling software made for QSAR, written in Java
  ☆14Updated 7 months ago
• hkaneko1985 / dcekit
  DCEKit (Data Chemical Engineering toolKit)
  ☆63Updated 5 months ago