Configuration

[Karimi et al., 2019]

DeepAffinity, over ligand SMILES and annotated protein sequence, as the ATOM3D text describes it.

Overview

DeepAffinity, over ligand SMILES and annotated protein sequence, as the ATOM3D text describes it.

Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.

Evaluations and results

Release 2026-09-17-134cd1815de8 · 3 evaluations · 3 metric rows. Different protocols are not a single leaderboard. Where several source tables report the same metric, the published comparisons above offer a pooled view that names what it does not hold constant.

Evaluation setupMetricEvidence origin

Results grouped by the exact reported evaluation
Metric and finding	Coverage and uncertainty	Evidence
[Karimi et al., 2019] on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked
1.893 rmse Unit: error · Direction: lower	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column([Karimi et al., 2019]) Source checking is not independent reproduction.
[Karimi et al., 2019] on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked
0.415 pearson_r Unit: correlation · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column([Karimi et al., 2019]) Source checking is not independent reproduction.
[Karimi et al., 2019] on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked
0.426 spearman_r Unit: correlation · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column([Karimi et al., 2019]) Source checking is not independent reproduction.

Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

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