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
  ☆12Updated 2 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆65Updated 7 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• akensert / molgraph
  Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.
  ☆61Updated 4 months ago
• valence-labs / mtl_summer_school_2024
  ☆47Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆62Updated last year
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆105Updated last year
• Novartis / UNIQUE
  A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.
  ☆40Updated last month
• brianhie / uncertainty
  Learning with uncertainty for biological discovery and design
  ☆34Updated 2 years ago
• DFrolova / MULAN
  MULAN: Multimodal Protein Language Model for Sequence and Structure Encoding
  ☆23Updated 7 months ago
• molecularinformatics / Computational-ADME
  ☆99Updated last year
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆42Updated 10 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆96Updated 3 weeks ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆53Updated 4 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆73Updated 4 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆92Updated this week
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last month
• 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
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• insitro / insitro-research
  insitro's repository for public research code and data
  ☆24Updated last month
• kalininalab / DataSAIL
  DataSAIL is a tool to split datasets while reducing information leakage.
  ☆44Updated 3 weeks ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 6 years ago
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆138Updated 4 months ago
• cch1999 / pocketeer
  A lightweight, fast pocket finder in Python.
  ☆74Updated this week
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆24Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year