Evaluating Multiple LLM Generations with Validated Task Coverage
Organizations: RIKEN Center for Computational Science, Tokyo, Japan
Abstract
Many LLM applications are most useful when they provide several candidate outputs for comparison, validation, or combination. Predominant evaluation settings, however, still focus on individual outputs or reduce multiple samples to a single success or selected answer. This can miss whether the outputs include several genuinely different useful results. We introduce VTC-Bench, a five-domain benchmark for this setting, together with Validated Task Coverage (VTC) as its core evaluation quantity. The benchmark is built from carefully selected real-data tasks where both output quality and task-relevant distinctness can be checked automatically and reproducibly, without model-based judges. VTC measures how many distinct useful results are obtained within attempts. Across multiple models and inference settings, the benchmark leads to different conclusions from conventional evaluation: configurations that look strongest from single-draw quality are not necessarily those with the best coverage, and simple measures of output variation do not reliably recover task-relevant coverage. These results show that finite candidate sets can be evaluated directly as objects of interest, revealing differences in model behavior that are not apparent from conventional per-output evaluation.
Figures & tables
| Task | Attempt | Validation and quality | Useful outcome(s) | Set utility (VTC) |
|---|---|---|---|---|
| Molecule design | Generate one molecule as a SMILES string. | RDKit parses and sanitizes it; quality asks whether it satisfies every requested property range. | If the molecule is on spec, credit its Bemis–Murcko scaffold (structural core). | Distinct on-spec scaffolds accumulated. |
| Repository repair | Edit a full repository and submit one Git diff. | The diff must apply and pass the isolated test for the target vulnerability. | Modified-function set of a passing patch. | Distinct passing modified-function sets accumulated. |
| Bug finding | Propose up to five test inputs for a programming problem. | Reference solutions must agree on an input’s output; useful-test rate is the fraction of generated inputs that are valid and expose a bug class. | Credit every behavioral bug class exposed by a valid input; take the union within the attempt. | Fraction of fixed bug classes exposed. |
| Diagnosis | Produce up to seven ranked diagnoses and ground them to UMLS concepts. | Concept existence is checked; quality is diagnosis-concept precision against the fixed reference target. | Credit the submitted diagnosis concepts that occur in that reference target. | Diagnosis-concept recall. |
| Evidence search | Issue one to three queries, inspect at most fifteen passages, and select one to five. | Search and selection calls must be well formed; quality is precision against released gold passages. | Credit the reasoning aspects supported by selected gold passages. | Reasoning-aspect recall. |
| One-draw quality | Surface diversity | |||
|---|---|---|---|---|
| Task | Mean regret | Agreement | Mean regret | Agreement |
| Molecule design | 7.1% | 4/5 | 7.1% | 4/5 |
| Repository repair | 25.0% | 0/5 | 25.0% | 0/5 |
| Bug finding | 12.3% | 2/5 | 3.2% | 3/5 |
| Differential diagnosis | 13.8% | 0/5 | 3.5% | 4/5 |
| Evidence search | 2.2% | 4/5 | 16.2% | 0/5 |
| Task | Mean relative VTC | Min | Max | Positive |
|---|---|---|---|---|
| Molecule design | +16.0% | -22.0% | +46.5% | 6/8 |
| Repository repair | -11.5% | -30.2% | -0.9% | 0/8 |
| Bug finding | +0.7% | -2.9% | +5.4% | 4/8 |
| Differential diagnosis | -7.9% | -15.4% | +0.6% | 1/8 |
| Evidence search | +8.3% | +3.9% | +13.6% | 8/8 |
Appendix figures & tables10 assets
Supplementary material from the paper’s appendix.
Appendix
| Task | Instances | No-think / think cap | Additional limit | ||
|---|---|---|---|---|---|
| Molecule | 164 | 50 | 20 | 256 / 32,768 | one SMILES |
| Repository repair | 230 | 20 | 10 | 16,384 / 16,384 | 120 agent messages |
| Bug finding | 188 | 20 | 5 | 8,192 / 32,768 | at most 5 inputs |
| Differential diagnosis | 302 | 20 | 5 | 2,048 / 32,768 | 7 diagnoses |
| BRIGHT-Pro | 739 | 20 | 10 | 2,048 / 32,768 | 3 queries; 5 passages |
| Configuration | Molecule design | Repository repair | Bug finding | Diagnosis | Evidence search | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model | Thinking | Chain | IID | Chain | IID | Chain | IID | Chain | IID | Chain | IID | |
| DS-V4 | No | 1.0 | 4.715 | 4.130 | 1.019 | 1.183 | 0.775 | 0.794 | 0.321 | 0.334 | 0.747 | 0.713 |
| DS-V4 | Yes | 1.0 | 6.435 | 4.394 | 1.165 | 1.176 | 0.842 | 0.845 | 0.308 | 0.340 | 0.787 | 0.712 |
| GLM-4.7 | No | 1.0 | 4.929 | 4.753 | 1.309 | 1.367 | 0.839 | 0.864 | 0.307 | 0.305 | 0.766 | 0.738 |
| GLM-4.7 | Yes | 1.0 | 8.827 | 6.047 | 1.116 | 1.205 | 0.901 | 0.884 | 0.286 | 0.298 | 0.773 | 0.740 |
| Qw3.6-27B | No | 1.0 | 2.667 | 3.419 | 0.874 | 0.928 | 0.752 | 0.736 | 0.308 | 0.354 | 0.724 | 0.652 |
| Configuration | Molecule design | Repository repair | Bug finding | Diagnosis | Evidence search | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model | Thinking | Chain | IID | Chain | IID | Chain | IID | Chain | IID | Chain | IID | |
| DS-V4 | No | 1.0 | 0.331 | 0.302 | 0.554 | 0.573 | 0.943 | 0.957 | 0.090 | 0.204 | 0.422 | 0.560 |
| DS-V4 | Yes | 1.0 | 0.606 | 0.606 | 0.581 | 0.596 | 0.935 | 0.955 | 0.104 | 0.233 | 0.513 | 0.571 |
| GLM-4.7 | No | 1.0 | 0.282 | 0.294 | 0.451 | 0.488 | 0.920 | 0.943 | 0.133 | 0.209 | 0.519 | 0.599 |
| GLM-4.7 | Yes | 1.0 | 0.582 | 0.635 | 0.455 | 0.497 | 0.912 | 0.940 | 0.127 | 0.264 | 0.478 | 0.622 |
| Qw3.6-27B | No | 1.0 | 0.255 | 0.270 | 0.502 | 0.504 | 0.949 | 0.967 | 0.135 | 0.195 | 0.536 | 0.448 |
| Configuration | Molecule design | Repository repair | Bug finding | Diagnosis | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Model | Thinking | Chain | IID | Chain | IID | Chain | IID | Chain | IID | |
| DS-V4 | No | 1.0 | 6.470 | 5.442 | 2.512 | 2.611 | 7.172 | 12.566 | 3.139 | 4.804 |
| DS-V4 | Yes | 1.0 | 12.061 | 9.351 | 2.655 | 2.654 | 12.379 | 17.342 | 2.932 | 4.248 |
| GLM-4.7 | No | 1.0 | 5.602 | 5.831 | 2.246 | 2.347 | 9.819 | 16.637 | 3.024 | 3.491 |
| GLM-4.7 | Yes | 1.0 | 11.624 | 10.519 | 2.251 | 2.318 | 16.238 | 19.067 | 2.402 | 3.170 |
| Qw3.6-27B | No | 1.0 | 4.459 | 4.522 | 2.184 | 2.099 | 9.417 | 13.627 | 3.043 | 4.258 |
| Task | Too-fine representation | Requires semantic judgment | Useful outcome | Rationale |
|---|---|---|---|---|
| Molecule design | Exact molecule | Functional or semantic chemical similarity | Bemis–Murcko scaffold | Collapses peripheral substituent and encoding variation while retaining the molecular structural core. |
| Repository repair | Exact Git diff | Semantic repair strategy | Modified-function set | Collapses incidental diff-level variation while distinguishing repairs that intervene in different parts of the implementation. |
| Bug finding | Exact test input | Underlying bug mechanism | Behavioral bug class | Different concrete inputs may expose the same faulty behavior; execution against the fixed submission pool gives a deterministic behavioral grouping. |
| Diagnosis | Diagnosis string | Unrestricted clinical equivalence | UMLS concept | Collapses synonyms, abbreviations, and paraphrases that refer to the same clinical concept while retaining concept-level distinctions. |
| Evidence search | Passage ID | Free-form semantic contribution | Reasoning aspect | Multiple passages may support the same information need; aspect annotations capture complementary pieces of evidence without requiring semantic judgment of full answers. |
| Task | Mean regret | Agreement | Mean VTC gain |
|---|---|---|---|
| Molecule design | 7.1% | 4/5 | 3.919 |
| Repository repair | 25.0% | 0/5 | 0.974 |
| Bug finding | 1.7% | 5/5 | 0.231 |
| Differential diagnosis | 6.7% | 1/5 | 0.131 |
| Evidence search | 4.3% | 1/5 | 0.277 |
| Task macro-average / total | 9.0% | 11/25 | — |
| Configuration | Molecule design | Repository repair | Bug finding | Diagnosis | Evidence search | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model | Thinking | Quality | VTC@20 | Quality | VTC@10 | Quality | VTC@5 | Quality | VTC@5 | Quality | VTC@10 | |
| DS-V4 | No | 0.6 | 0.303 | 3.322 | 0.573 | 1.453 | 0.967 | 0.760 | 0.209 | 0.314 | 0.562 | 0.746 |
| DS-V4 | No | 1.0 | 0.299 | 4.089 | 0.576 | 1.527 | 0.957 | 0.798 | 0.205 | 0.337 | 0.557 | 0.763 |
| DS-V4 | No | 1.2 | 0.298 | 4.362 | 0.581 | 1.607 | 0.950 | 0.805 | 0.199 | 0.344 | 0.561 | 0.775 |
| DS-V4 | Yes | 0.6 | 0.618 | 4.344 | 0.578 | 1.448 | 0.960 | 0.843 | 0.234 | 0.336 | 0.567 | 0.750 |
| DS-V4 | Yes | 1.0 | 0.616 | 4.529 | 0.588 | 1.537 | 0.950 | 0.850 | 0.229 | 0.336 | 0.567 | 0.764 |
| Configuration | One draw | Coverage at | ||||
|---|---|---|---|---|---|---|
| Model | Thinking | VTC@1 | Molecule | Scaffold | Ring system | |
| DS-V4 | No | 0.6 | 0.303 | 4.242 | 3.322 | 2.837 |
| DS-V4 | No | 1.0 | 0.299 | 5.380 | 4.089 | 3.690 |
| DS-V4 | No | 1.2 | 0.298 | 5.664 | 4.362 | 3.996 |
| DS-V4 | Yes | 0.6 | 0.618 | 9.338 | 4.344 | 3.123 |
| DS-V4 | Yes | 1.0 | 0.616 | 9.582 | 4.529 | 3.203 |
| Configuration | Molecule design | Repository repair | Bug finding | Differential diagnosis | Evidence search | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model | Thinking | Surf@20 | VTC@20 | Surf@10 | VTC@10 | Surf@5 | VTC@5 | Surf@5 | VTC@5 | Surf@10 | VTC@10 | |
| DS-V4 | No | 0.6 | 4.24 | 3.32 | 4.82 | 1.45 | 11.79 | 0.76 | 4.29 | 0.31 | 0.36 | 0.75 |
| DS-V4 | No | 1.0 | 5.38 | 4.09 | 5.00 | 1.53 | 12.36 | 0.80 | 4.83 | 0.34 | 0.43 | 0.76 |
| DS-V4 | No | 1.2 | 5.66 | 4.36 | 5.21 | 1.61 | 12.41 | 0.80 | 5.02 | 0.34 | 0.47 | 0.77 |
| DS-V4 | Yes | 0.6 | 9.34 | 4.34 | 4.83 | 1.45 | 17.01 | 0.84 | 4.10 | 0.34 | 0.38 | 0.75 |
| DS-V4 | Yes | 1.0 | 9.58 | 4.53 | 5.04 | 1.54 | 17.48 | 0.85 | 4.16 | 0.34 | 0.43 | 0.76 |
| Claim | Scope | Observed result | Instance-resampling robustness |
|---|---|---|---|
| Leader reversal | Molecule design Qw-27B Tk GLM Tk | ; | : [-0.089, -0.044]; : [0.150, 0.855] |
| Leader reversal | Repository repair DS Tk GLM | ; | : [-0.129, -0.062]; : [0.319, 0.693] |
| Leader reversal | Differential diagnosis DS Tk Qw-27B | ; | : [-0.0263, -0.0082]; : [0.0092, 0.0352] |
| Leader reversal | Evidence search GLM GLM | ; | : [-0.0180, -0.0084]; : [0.0222, 0.0376] |
| Proxy selection | One-draw quality five-task macro | regret 12.1%; agreement 10/25 | regret [10.2%, 13.9%]; agreement [8, 12]/25 |
| Proxy selection | Surface diversity five-task macro | regret 11.0%; agreement 11/25 | regret [9.2%, 12.4%]; agreement [9, 13]/25 |