Alternatives and similar repositories for AI4Sci-MiCaM:

Users that are interested in AI4Sci-MiCaM are comparing it to the libraries listed below

• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆116Updated last year
• uta-smile / RetroXpert
  ☆65Updated 3 years ago
• THUNLP-MT / PS-VAE
  This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
  ☆40Updated last year
• AlgoMole / MolCRAFT
  Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
  ☆87Updated last month
• YangLing0818 / IPDiff
  [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
  ☆41Updated 8 months ago
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆45Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆111Updated 4 months ago
• coleygroup / Graph2SMILES
  ☆55Updated last year
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆91Updated 2 years ago
• MinkaiXu / AliDiff
  NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
  ☆35Updated last month
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆53Updated 9 months ago
• yuewan2 / Retroformer
  ☆46Updated 2 years ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆66Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆189Updated 2 years ago
• DiXue98 / PDVN
  The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)
  ☆24Updated last year
• SXKDZ / MARCEL
  [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
  ☆42Updated last year
• smiles724 / ProtMD
  ☆64Updated 2 years ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆45Updated last year
• microsoft / DVMP
  The official implementation of dual-view molecule pre-training.
  ☆41Updated 3 years ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆121Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆59Updated last year
• Rich-XGK / GTMGC
  Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).
  ☆17Updated last year
• wenhao-gao / mol_opt
  ☆207Updated 11 months ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆34Updated 7 months ago
• SeulLee05 / MOOD
  Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)
  ☆37Updated 11 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆150Updated 2 years ago
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆50Updated last year
• devalab / molgpt
  ☆150Updated last year
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆62Updated last year
• ZangXuan / HiMol
  ☆24Updated 2 years ago