Model: Derify/ChemMRL
Author: Derify
Pipeline: sentence-similarity
Library: sentence-transformers
Tags: sentence-transformers, safetensors, modchembert, cheminformatics, smiles, molecular-similarity, feature-extraction, dense, generated_from_trainer, dataset_size:19381001, loss:Matryoshka2dLoss, loss:MatryoshkaLoss, loss:TanimotoSentLoss, sentence-similarity, custom_code, dataset:Derify/pubchem_10m_genmol_similarity, arxiv:1908.10084, arxiv:2402.14776, arxiv:2205.13147, base_model:Derify/ModChemBERT-IR-BASE, base_model:finetune:Derify/ModChemBERT-IR-BASE, license:apache-2.0, model-index, co2_eq_emissions, endpoints_compatible, region:us
Base models (finetune): id: Derify/ModChemBERT-IR-BASE
Card metadata: license: apache-2.0
tags: sentence-transformers, modchembert, cheminformatics, smiles, molecular-similarity, feature-extraction, dense, generated_from_trainer, dataset_size:19381001, loss:Matryoshka2dLoss, loss:MatryoshkaLoss, loss:TanimotoSentLoss
base_model: Derify/ModChemBERT-IR-BASE
widget: source_sentence: COC(=O)c1sc(-c2ccc(C)cc2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1
sentences: COC(=O)c1sc(Nc2ccc(Br)cn2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1, CC[NH+]1CCOC(C(NN)c2ccccc2Br)C1, CC([NH2+]C(C)c1ccccc1)C(=O)P(C)C(C)(C)C, source_sentence: O=C(C=Cc1ccccc1)CC(=O)c1ccccc1O
sentences: COCCN(NCc1c(C)n(C(C)=O)c2ccc(OC)cc12)c1nccs1, CCN(CCC(N)=O)C(=O)c1ccc(=O)[nH]n1, N=CCC(=Cc1ccccc1)C(=O)COc1ccccc1O, source_sentence: COc1cccc(-c2sc3ccccc3c2C#N)c1
sentences: COCC(C)(C)c1cnnn1CCCI, N#Cc1c(-c2cccc(CN)c2)sc2ccccc12, COc1ccccc1NC(=O)c1cc(NCc2ccco2)cc[nH+]1, source_sentence: Nc1nc(-c2ccccc2)c2nc(N)c(N)nc2n1
sentences: CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)CC2CCOCC2)CCCCNC(=O)C(C)NC1=O, O=Nc1cccc(OCCC(F)F)c1, CCCCNCc1nc(N)nc2nc(N)c(N)nc12, source_sentence: OCCCc1cc(F)cc(F)c1
sentences: CCC(C)C(=O)C1(C(NN)C(C)C)CCCC1, Cc1[nH]c2c(C(N)=O)ccc(C(=O)N3CCCCC3)c2c1C, Fc1cc(F)cc(-n2cc[o+]n2)c1
datasets: Derify/pubchem_10m_genmol_similarity
pipeline_tag: sentence-similarity
library_name: sentence-transformers
metrics: spearman
co2_eq_emissions: emissions: 6350.153020081601
energy_consumed: 30.935740629629628
source: codecarbon
training_type: fine-tuning
on_cloud: no
cpu_model: AMD Ryzen 7 3700X 8-Core Processor
ram_total_size: 62.69887161254883
hours_used: 116.388
hardware_used: 2 x NVIDIA GeForce RTX 3090
model-index: name: ChemMRL: SMILES Matryoshka Representation Learning Embedding Transformer
results: task: type: semantic-similarity
name: Semantic Similarity
dataset: name: pubchem 10m genmol similarity (validation)
type: pubchem_10m_genmol_similarity_validation
metrics: type: spearman
value: 0.989142152637452
name: Spearman
verified: no, task: type: semantic-similarity
name: Semantic Similarity
dataset: name: pubchem 10m genmol similarity (test)
type: pubchem_10m_genmol_similarity_test
metrics: type: spearman
value: 0.9891625268496924
name: Spearman
verified: no
Likes: 0 | All-time downloads: 9968
Created: 2025-10-26 02:47:58