Alternatives and similar repositories for MolSpectra

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

• KyGao / Mol-StrucTok
  Serializing molecule 3D structures
  ☆14Updated last year
• MinkaiXu / AliDiff
  NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
  ☆41Updated 9 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆58Updated 3 weeks ago
• chao1224 / NeuralMD
  NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z
  ☆26Updated 2 months ago
• bytedance / DecompOpt
  ☆16Updated last year
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆50Updated 2 years ago
• Genentech / voxmol
  ☆21Updated last year
• c-tl / GeoMFormer
  ☆17Updated last year
• DongkiKim95 / Mol-LLaMA
  Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"
  ☆29Updated 3 months ago
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆15Updated last year
• jkwang93 / Token-Mol
  Token-Mol 1.0：tokenized drug design with large language model
  ☆60Updated last month
• HXYfighter / 3DMolFormer
  ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
  ☆27Updated 8 months ago
• jiaxianyan / DeltaDock
  ☆27Updated last year
• schwallergroup / steer
  ☆42Updated last month
• jfjoung / mechanism_prediction
  ☆32Updated last year
• HySonLab / Protein_Pretrain
  Multimodal Pretraining for Unsupervised Protein Representation Learning
  ☆22Updated last year
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆47Updated 2 years ago
• shamim-hussain / tgt
  Triplet Graph Transformer
  ☆50Updated 3 months ago
• GenSI-THUAIR / MolCRAFT
  Official repository for MolCRAFT series
  ☆135Updated 2 months ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆79Updated last year
• GRAPH-0 / JODO
  Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation
  ☆51Updated 2 years ago
• Augus1999 / bayesian-flow-network-for-chemistry
  ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
  ☆26Updated this week
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆35Updated last year
• bytedance / ConfDiff
  Official Implemetation of ConfDiff (ICML'24) - Protein Conformation Generation via Force-Guided SE(3) Diffusion Models
  ☆71Updated last year
• JocelynSong / SurfPro
  ☆34Updated 9 months ago
• YangLing0818 / IPDiff
  [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
  ☆53Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆138Updated 4 months ago
• zaixizhang / FAIR
  NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement
  ☆47Updated 2 years ago
• THUNLP-MT / PepGLAD
  Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)
  ☆103Updated 8 months ago
• GenSI-THUAIR / GeoBFN
  Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"
  ☆59Updated last year