unimol_tools: a easy-use & auto-ml molecule property prediction tool
☆35Jul 16, 2026Updated 2 months ago
Alternatives and similar repositories for unimol_tools
Users that are interested in unimol_tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆34Aug 2, 2026Updated last month
- This is the official code for MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs☆46Aug 28, 2025Updated last year
- [Nature npj Computational Materials] This is the official code for the paper “Virtual Characterization via Knowledge-Enhanced Representat…☆16Aug 17, 2026Updated last month
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆21Jan 2, 2026Updated 8 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- gpu implementation mopac☆16Updated this week
- MGA☆44Jan 15, 2021Updated 5 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆28Jul 29, 2024Updated 2 years ago
- A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular stru…☆18Dec 8, 2025Updated 9 months ago
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 9 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 7 months ago
- A PyTorch implementation of Uni-Mol3.☆24Mar 24, 2026Updated 5 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction☆41Feb 27, 2026Updated 6 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- an efficient distributed PyTorch framework☆164Jul 19, 2025Updated last year
- Collection of papers for Molecular Representation using AI☆39Feb 21, 2026Updated 7 months ago
- ☆15Nov 7, 2022Updated 3 years ago
- ☆65Mar 23, 2026Updated 5 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆11Jun 5, 2023Updated 3 years ago
- Genetic-guided GFlowNets for Sample Efficient Molecular Optimization (NeurIPS 2024)☆22Nov 14, 2025Updated 10 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- [CIKM2023] The official implementation of "MPerformer: An SE(3) Transformer-based Molecular Perceptron"☆27Nov 12, 2024Updated last year
- Awesome list about AI4Polymer☆22Aug 19, 2026Updated last month
- ☆55Oct 16, 2024Updated last year
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated 2 months ago
- ☆27Jun 9, 2026Updated 3 months ago
- ☆16Jun 23, 2025Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆330Sep 14, 2025Updated last year
- Official Repository for the Uni-Mol Series Methods☆1,160May 29, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- KERMT is a pretrained graph neural network model for molecular property prediction.☆99Updated this week
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated 3 months ago
- Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.☆48Apr 14, 2022Updated 4 years ago
- The future of Packmol☆43Sep 9, 2026Updated last week
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆19Updated this week
- ☆51Dec 2, 2025Updated 9 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago