Alternatives and similar repositories for Researchers-in-AI4S:

Users that are interested in Researchers-in-AI4S are comparing it to the libraries listed below

• MinkaiXu / EGNO
  ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics
  ☆55Updated last year
• liugangcode / Graph-DiT
  The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"
  ☆56Updated 2 months ago
• MinkaiXu / AliDiff
  NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
  ☆25Updated 4 months ago
• AlgoMole / MolFM
  Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
  ☆33Updated 10 months ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆40Updated 3 years ago
• SXKDZ / MARCEL
  [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
  ☆42Updated last year
• GLAD-RUC / GGNN4Science
  ☆115Updated 3 weeks ago
• leojklarner / context-guided-diffusion
  Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
  ☆36Updated 8 months ago
• ChenyuWang-Monica / DRAKES
  Code for paper: "Fine-Tuning Discrete Diffusion Models via Reward Optimization with Applications to DNA and Protein Design"
  ☆40Updated 3 weeks ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆104Updated last year
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆68Updated last year
• jiaqingxie / Theories-of-Graph-Neural-Networks
  A List of Papers on Theoretical Foundations of Graph Neural Networks
  ☆29Updated last year
• GLAD-RUC / FastEGNN
  Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"
  ☆23Updated 3 months ago
• microsoft / LLM4ScientificDiscovery
  Call for participation in the impact of LLM for scientific discovery
  ☆69Updated 11 months ago
• gracezhao1997 / EEGSDE
  This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
  ☆47Updated last year
• ml-jku / UPT
  Code for the paper Universal Physics Transformers
  ☆101Updated last month
• ai4sci-research / ai4sci-research.github.io
  ☆16Updated 9 months ago
• deepmodeling / AI4Science101
  AI for Science
  ☆90Updated 11 months ago
• joeybose / GGM_LOG_Tutorial
  Geometric Generative Model Tutorial at LoG 2024
  ☆27Updated 4 months ago
• mouthful / ClofNet
  ☆21Updated last year
• andrew-cr / discrete_flow_models
  Code for the paper https://arxiv.org/abs/2402.04997
  ☆74Updated last year
• hanjq17 / GeoTDM
  [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".
  ☆23Updated last month
• AI4Science-WestlakeU / cindm
  [ICLR24] CinDM uses compositional generative models to design boundaries and initial states significantly more complex than the ones seen…
  ☆32Updated 11 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆90Updated 2 years ago
• shamim-hussain / tgt
  Triplet Graph Transformer
  ☆41Updated 9 months ago
• sherrylixuecheng / AI_for_Science_paper_collection
  List the AI for Science papers accepted by top conferences
  ☆106Updated 6 months ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆48Updated this week
• AI4Science-WestlakeU / CL_DiffPhyCon
  [ICLR 2025] CL-DiffPhyCon achieves closed-loop diffusion control of physical systems with significant speedup of sampling efficiency
  ☆19Updated last month
• hanjq17 / GMN
  [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
  ☆60Updated 9 months ago
• chao1224 / MoleculeSDE
  A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
  ☆32Updated last year