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Research task catalog

Explore collected research proposals, the original HACS workflow, and illustrative task entries. Use the catalog to browse scientific questions, required tools, and proposed research environments.

Catalog status describes each entry’s current collection stage. The released SciVeri-Bench task set will follow scientific review; sample workflows are labeled individually.

Tasks20
Domains10
Verified1
Simulations31

20 tasks

Materials ScienceHardUnder reviewTrack 1Known

Rank perovskites for isothermal solar thermochemical water splitting

Use UMA-S-1p2 vacancy energetics and configurational thermodynamics to estimate H₂ yield at 1400 °C and rank five LaBO₃₋δ perovskites across four candidate polymorphs.

thermochemical-water-splittingperovskitesoxygen-vacancies+3
AJAJ task submission · 2026
6 steps4 toolsDays · GPU relaxations across compositions and vacancy supercells
Materials Project APIASE + pymatgen+2 moreOpen
Materials ScienceExpertUnder reviewTrack 2Frontier

Maximize non-configurational oxygen-vacancy entropy in oxides

Search 20–40 nonstoichiometric oxides for a vacancy-formation entropy that rivals or exceeds ceria, while retaining re-oxidizable enthalpy and single-phase stability.

oxygen-vacanciesnon-configurational-entropyDFT+4
AJAJ task submission · 2026
Open discovery5 toolsWeeks–months · 20–40-composition DFT and phonon campaign
Materials Project APIASE + pymatgen+3 moreOpen
Materials ScienceExpertUnder reviewFrontier

Pin down the upper critical dimension of spin glasses in a field

Determine the exact upper critical dimension D_U of spin glasses in an external field by tuning 1D long-range models across an effective dimension and locating where mean-field critical exponents break down.

spin-glassstatistical-physicscritical-phenomena+4
Gangmin SonProposed task · KIAS · 2026
Proposal3 toolsWeeks of HPC · σ-sweep with thousands of disorder samples per point
1D Long-Range Spin-Glass ModelParallel Tempering MC+1 moreOpen
Protein EngineeringHardSeedKnown

De novo mini-binder design against a tumor antigen

Design and rank de novo mini-protein binders to a specified epitope, then filter by predicted affinity and developability.

binderde-novostructure
Dr. Lena WhitfieldNature · 2024
2 steps2 tools~1 day
ESM3AlphaFold 3Open
AstrophysicsExpertSeedKnown

Infer cosmological parameters from simulated surveys

Run forward simulations and use simulation-based inference to recover cosmological parameters.

cosmologySBIN-body
Dr. Johan BergströmNature Astronomy · 2024
2 steps1 tool~3 days (HPC)
GADGET-4 (N-body)Open
Protein EngineeringExpertVerifiedKnown

Evolve an HACS enzyme with record activity toward formaldehyde

Run a full active-learning directed-evolution loop — homolog mining, fitness modeling, ESM3 design, and HPLC validation — to find an HACS variant more active toward formaldehyde than any known or engineered enzyme.

active-learningenzymedirected-evolution+3
Nhat (first author)Nature (in submission) · 2025
5 steps7 toolsMulti-round · days–weeks per loop
HMMER / JackhmmerMMseqs2+5 moreOpen
Climate & Earth ScienceHardSeedKnown

Downscale extreme-precipitation fields over a basin

Downscale coarse precipitation to high resolution and preserve extreme-event statistics.

downscalingextremesclimate
Dr. Tomás HerreraNature Climate Change · 2024
1 step1 tool~6 h (GPU)
ClimaX DownscalerOpen
Drug DiscoveryHardSeedKnown

Generative lead optimization under a multi-property objective

Optimize a lead scaffold for potency while maintaining solubility and low toxicity.

generativemulti-objectiveoptimization
Dr. Olivia BrandtNature Machine Intelligence · 2024
1 step2 tools~12 h
ADMET-AIAutoDock VinaOpen
Structural BiologyExpertSeedKnown

Cryo-EM reconstruction of a membrane-protein complex

Process a cryo-EM particle stack to a sub-3 Å reconstruction and validate the map.

cryo-EMreconstructionmembrane-protein
Dr. Sofia KarlssonNature · 2024
2 steps1 tool~2 days (GPU)
RELIONOpen
Drug DiscoveryMediumSeedKnown

Structure-based virtual screen for a kinase inhibitor

Dock a compound library against a kinase pocket and triage hits by affinity and ADMET.

dockingscreeningADMET
Dr. Aiko TanakaNature · 2023
2 steps3 tools~10 h
AutoDock VinaDiffDock+1 moreOpen
GenomicsMediumSeedKnown

Somatic variant calling in low-coverage tumor WGS

Call somatic SNVs/indels from a noisy low-coverage tumor–normal pair and maximize F1 against a truth set.

somaticWGSbenchmark
Dr. Priya NandakumarNature Methods · 2024
1 step1 tool~6 h
DeepVariantOpen
NeuroscienceMediumSeedKnown

Decode reach kinematics from motor-cortex spikes

Infer spikes from imaging, then decode 2-D hand velocity and maximize R² against ground truth.

decodingBCIcalcium-imaging
Dr. Grace LiuNature Neuroscience · 2023
1 step1 tool~5 h
Suite2pOpen
Computational ChemistryHardSeedKnown

Free-energy perturbation for relative binding affinity

Run alchemical FEP to rank congeneric ligands and match experimental ΔΔG.

FEPMDbinding
Dr. Yuki SatoNature Communications · 2023
1 step1 tool~2 days (GPU)
GROMACSOpen
Structural BiologyMediumSeedKnown

Predict a transient protein–protein complex

Predict the structure of a weakly-bound complex and validate the interface against crosslinks.

complexinterfacevalidation
Dr. Ahmed RahimiNature · 2024
1 step1 tool~4 h
AlphaFold 3Open
GenomicsMediumSeedKnown

Cell-type annotation of an unlabeled single-cell atlas

Cluster a single-cell dataset and assign cell-type labels matching an expert reference.

single-cellclusteringannotation
Dr. Marco BelliniNature · 2023
1 step1 tool~3 h
ScanpyOpen
Computational ChemistryHardSeedKnown

DFT reaction-barrier prediction for a catalytic cycle

Compute activation barriers across a catalytic cycle and match reference energetics.

DFTcatalysistransition-state
Dr. Hannah OkaforNature Chemistry · 2023
1 step2 tools~1 day (HPC)
PySCF (DFT)GROMACSOpen
Systems & Synthetic BiologyHardSeedKnown

Design a heterologous pathway for a target metabolite

Use flux-balance analysis to design gene insertions/knockouts that maximize product yield.

FBApathwaymetabolic-engineering
Dr. Camille DuboisNature Catalysis · 2023
1 step1 tool~5 h
COBRApy (FBA)Open
Materials ScienceHardSeedKnown

Discover a stable ternary oxide for solid-state batteries

Propose ternary oxide compositions, relax structures, and rank by energy above hull.

materialsstabilityscreening
Dr. Wei ZhangNature · 2023
1 step1 tool~8 h
MatGL / M3GNetOpen
AstrophysicsMediumSeedKnown

Real-time classification of survey transients

Classify streaming multi-band light curves and maximize early-epoch accuracy.

time-domainclassificationearly
Dr. Elena VasquezNature Astronomy · 2023
1 step1 tool~3 h
Transient ClassifierOpen
Systems & Synthetic BiologyMediumSeedKnown

Tune a genetic toggle switch for robust bistability

Choose promoter/RBS strengths so a synthetic toggle is bistable across conditions.

circuitbistabilityrobustness
Dr. Ravi MenonNature Communications · 2022
1 step1 tool~3 h
COBRApy (FBA)Open