binghong-ml / MolEvol

Related projects: ⓘ

• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆37Updated last year
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆26Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated last year
• m-mokaya / RIOP
  ☆14Updated last year
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• kiharalab / RL-MLZerD
  ☆10Updated 2 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆44Updated 3 years ago
• futianfan / CORE
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆15Updated last year
• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆28Updated last year
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated last year
• dqwang122 / EATLM
  Code for 'On Pre-trained Language Models For Antibody'
  ☆30Updated last year
• IBM / QMO
  Code and data for QMO https://arxiv.org/abs/2011.01921
  ☆34Updated 2 years ago
• Bayer-Group / eqgat
  Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
  ☆17Updated last year
• MattMcPartlon / protein-docking
  Code for "A Deep Learning Framework for Flexible Docking and Design"
  ☆13Updated last year
• yangkevin2 / icml2020-stochastic-iterative-target-augmentation
  ☆11Updated 4 years ago
• ngminhtri0394 / GEFA
  Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction
  ☆20Updated 3 years ago
• IBM / fold2seq
  Code for Fold2Seq paper from ICML 2021
  ☆49Updated 2 years ago
• GT4SD / multitask_text_and_chemistry_t5
  Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023
  ☆32Updated last week
• pemami4911 / ppde
  Official repository for "Plug & Play Directed Evolution for Proteins with Gradient-Based Discrete MCMC"
  ☆10Updated last year
• skinnider / low-data-generative-models
  ☆17Updated 3 years ago
• Profluent-Internships / MMDiff
  Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion
  ☆52Updated 4 months ago
• ml-jku / mgenerators-failure-modes
  Shows some of the ways molecule generation and optimization can go wrong
  ☆14Updated last year
• leojklarner / context-guided-diffusion
  Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
  ☆32Updated 2 months ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆59Updated 9 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆45Updated last year
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆38Updated 4 years ago
• phermosilla / IEConv_proteins
  Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures
  ☆49Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆20Updated last year