AIRI-Institute / nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
☆171Updated this week
Related projects ⓘ
Alternatives and complementary repositories for nablaDFT
- GOLF: Gradual Optimization Learning for Conformational Energy Minimization☆19Updated 3 months ago
- MULAN: Multimodal Protein Language Model for Sequence and Structure Encoding☆11Updated 3 weeks ago
- Spatial Epitope Modeling with Artificial intelligence (SEMA)☆36Updated 7 months ago
- Lo-Hi Splitter for Modern Splits of Molecular Datasets☆53Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- ☆52Updated last year
- A collection of QM data for training potential functions☆155Updated 3 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆55Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- Converts an xyz file to an RDKit mol object☆250Updated 7 months ago
- List of Geometric GNNs for 3D atomic systems☆93Updated 8 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆214Updated this week
- An object-aware diffusion model for generating chemical reactions☆110Updated 5 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- molfeat - the hub for all your molecular featurizers☆187Updated 2 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆135Updated 9 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆77Updated 2 years ago
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- A Library for Gaussian Processes in Chemistry☆212Updated last month
- OpenMM plugin to define forces with neural networks☆185Updated last week
- ☆184Updated 5 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- G-SchNet - a generative model for 3d molecular structures☆130Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆73Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆75Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆91Updated this week