Alternatives and similar repositories for chempile

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

• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆16Updated last year
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆15Updated 4 months ago
• LumosBio / MolData
  A Molecular Benchmark for Disease and Target Based Machine Learning
  ☆24Updated 3 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆19Updated last year
• zoom-wang112358 / MOLLEO
  Source code of MOLLEO
  ☆53Updated 6 months ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆37Updated last year
• oxpig / ChemIQ
  ☆35Updated 6 months ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆31Updated last year
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆14Updated 4 years ago
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆12Updated 4 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• AI-HPC-Research-Team / SLM4Mol
  A quantitative benchmark and analysis of molecular large language models.
  ☆17Updated 7 months ago
• BiomedSciAI / biomed-multi-view
  This repository contains the implementation of the Multi-view Molecular Embedding with Late Fusion (MMELON) architecture. MMELON combines…
  ☆40Updated 7 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last week
• coleygroup / QM-augmented_GNN
  ☆21Updated 3 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• lamalab-org / macbench
  Probing the limitations of multimodal language models for chemistry and materials research
  ☆23Updated 4 months ago
• Genentech / ringer
  RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion
  ☆21Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆29Updated 2 weeks ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• iribirii / smiles2svg
  ☆29Updated 2 years ago
• ml-jku / MHNfs
  ☆20Updated last year
• gerkone / painn-jax
  PaiNN in jax
  ☆11Updated last year
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆11Updated 6 years ago