Alternatives and similar repositories for FlowER

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

• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆46Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 8 months ago
• NVIDIA-Digital-Bio / nvMolKit
  A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…
  ☆228Updated this week
• aspuru-guzik-group / group-selfies
  ☆73Updated 2 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆70Updated 8 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• coleygroup / sparrow
  ☆62Updated 7 months ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆63Updated this week
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆52Updated 9 months ago
• bytedance / byteff
  byteff source code
  ☆78Updated 11 months ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆69Updated 10 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆51Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 10 months ago
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆81Updated last month
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 6 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 8 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆197Updated last week
• rowansci / egret-public
  ☆77Updated last month
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆114Updated 2 weeks ago
• deepprinciple / react-ot
  React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …
  ☆40Updated 5 months ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆38Updated last year
• isayevlab / AIMNet2
  ☆158Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆87Updated this week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆47Updated 2 years ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆14Updated last year
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆71Updated 2 weeks ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆36Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago