Alternatives and similar repositories for lohi_splitter

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

• SteshinSS / lohi_neurips2023
  Lo-Hi: Practical ML Drug Discovery Benchmark paper
  ☆11Updated last year
• AIRI-Institute / SEMAi
  Spatial Epitope Modeling with Artificial intelligence (SEMA)
  ☆44Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆59Updated 4 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated 11 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 7 months ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆101Updated 10 months ago
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆60Updated last month
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆85Updated last week
• DFrolova / MULAN
  MULAN: Multimodal Protein Language Model for Sequence and Structure Encoding
  ☆19Updated 4 months ago
• plinder-org / moving_beyond_memorisation
  Resources for Generalisable Protein Complex Prediction
  ☆17Updated 11 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 11 months ago
• brianhie / uncertainty
  Learning with uncertainty for biological discovery and design
  ☆34Updated 2 years ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last month
• mpcrlab / MolecularTransformerEmbeddings
  Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddi…
  ☆63Updated 3 years ago
• AIRI-Institute / PROSTATA
  ☆32Updated 2 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• kalininalab / DataSAIL
  DataSAIL is a tool to split datasets while reducing information leakage.
  ☆39Updated 3 weeks ago
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆135Updated last month
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆218Updated 4 months ago
• Novartis / UNIQUE
  A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.
  ☆39Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 10 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆49Updated 4 years ago
• dariagrechishnikova / molecule_structure_generation
  ☆45Updated 4 years ago
• wenhao-gao / SynNet
  ☆93Updated 2 years ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆92Updated last month
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year