[upstream-sync] README.md from ai-boost/awesome-ai-for-science@60eb5f81 [catalogue]

upstream/ai-boost-awesome-ai-for-science/catalogue/README.md

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 title: "Readme"
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 lineage_type: import
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+upstream_source: https://github.com/ai-boost/awesome-ai-for-science/blob/60eb5f81/README.md
+upstream_sha: 60eb5f81
 imported_at: 2026-07-09
 prompt_class: catalogue
 upstream_changes: accepted
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 - [DeepMol](https://github.com/BioSystemsUM/DeepMol) - Unified ML/DL framework for drug discovery workflows, integrating RDKit, DeepChem, and scikit-learn with SHAP explainability
 - [Chemprop](https://github.com/chemprop/chemprop) - Message passing neural networks for molecule property prediction, ADMET modeling, and reaction prediction, achieving SOTA on MoleculeNet and widely used in pharmaceutical drug discovery (MIT, 2.3K+ stars)
 - [RDKit](https://github.com/rdkit/rdkit) - Cheminformatics toolkit
-- [nvMolKit (NVIDIA BioNeMo, 2025)](https://github.com/NVIDIA-BioNeMo/nvMolKit) - High-performance, GPU-accelerated library for key computational chemistry tasks including molecular similarity, conformer generation, and geometry relaxation, designed to accelerate drug-discovery and molecular-modeling workflows (264+ stars, Apache 2.0)
 - [Open Targets](https://www.opentargets.org/) - Open-source data integration platform for systematic drug target identification and prioritization, combining genetics, genomics, chemistry, and pharmacology data from EMBL-EBI, Wellcome Sanger Institute, and pharmaceutical partners to accelerate therapeutic discovery
 - [ESM3](https://github.com/evolutionaryscale/esm) - 98B-parameter frontier generative model jointly reasoning over protein sequence, structure, and function, trained on 2.78 billion proteins; generated a novel fluorescent protein (esmGFP) with only 58% sequence identity to known GFPs (EvolutionaryScale, 2024)
 - [ProtTrans](https://github.com/agemagician/ProtTrans) - State-of-the-art pretrained language models for proteins trained on thousands of GPUs and Google TPUs using Transformer architectures, enabling protein property prediction, feature extraction, and transfer learning across diverse downstream tasks (1.3K+ stars, MIT, 2020-2026)