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
• brianhie / uncertainty
  Learning with uncertainty for biological discovery and design
  ☆34Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆70Updated 7 months ago
• AIRI-Institute / SEMAi
  Spatial Epitope Modeling with Artificial intelligence (SEMA)
  ☆44Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆62Updated 4 months ago
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆60Updated 2 months ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆103Updated 10 months ago
• AIRI-Institute / PROSTATA
  ☆33Updated 2 years ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆138Updated 2 months ago
• kalininalab / DataSAIL
  DataSAIL is a tool to split datasets while reducing information leakage.
  ☆40Updated last week
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• 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
• DFrolova / MULAN
  MULAN: Multimodal Protein Language Model for Sequence and Structure Encoding
  ☆22Updated 5 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆57Updated 11 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆40Updated 2 weeks ago
• valence-labs / mtl_summer_school_2024
  ☆45Updated last year
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆94Updated this week
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆87Updated last week
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆64Updated this week
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 6 years 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
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• insitro / insitro-research
  insitro's repository for public research code and data
  ☆24Updated 5 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆50Updated 4 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆69Updated last month
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆50Updated 4 months ago