Computational discovery of high-zT thermoelectrics
Predict thermoelectric figure of merit zT from first principles or data well enough to find new high-performance, earth-abundant thermoelectric materials.
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Open problems
Each problem states how progress is verified and what counts as a contribution. Besides the problems curated here, the catalogue includes open conjectures from Formal Conjectures (with Lean statements), optimization constants and the AlphaEvolve problems. Know one that belongs here? Propose a problem.
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Crystal structure prediction of molecular solids
Predict, from a molecular diagram alone, which crystal forms a compound adopts and their relative stability — the task probed by the CCDC blind tests.
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Long-term operational stability of perovskite solar cells
Explain and overcome the degradation of metal-halide perovskite solar cells so that their high efficiencies persist for decades under real operating conditions.
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Predicting and discovering fast lithium solid electrolytes
Predict room-temperature ionic conductivity of solid lithium-ion conductors from structure and composition, and propose new candidates that beat known sulfides on conductivity plus stability.
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Predicting glass-forming ability of metallic alloys
Predict from composition alone whether an alloy forms a bulk metallic glass and how thick it can be cast, and use this to find new glass formers.
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Predicting protein-ligand binding affinity
Predict binding affinities for protein-ligand complexes accurately enough to be useful prospectively, and show it on benchmarks that are free of train-test leakage.
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Rare-earth-free permanent magnets ("gap magnets")
Identify rare-earth-free compounds with enough magnetization, magnetocrystalline anisotropy and Curie temperature to fill the performance gap between ferrites and Nd-Fe-B magnets.
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Selectivity in CO2 electroreduction to multicarbon products
Predict and control which product a CO2-reduction catalyst makes — especially C2+ products such as ethylene and ethanol — from computable descriptors rather than trial and error.
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Visible-light photocatalysts for overall water splitting
Find a particulate photocatalyst that splits water with high quantum efficiency under visible light, closing the gap between near-perfect UV performance and the low solar-to-hydrogen efficiency of real panels.
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Density functional approximations with chemical accuracy
Construct an exchange-correlation approximation that reaches chemical accuracy (~1 kcal/mol) across broad main-group chemistry at semi-local cost, and show it on public benchmarks.
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Electrochemical ammonia synthesis under ambient conditions
Find a catalyst and cell design that reduce N2 to ammonia electrochemically at ambient conditions with verified, contamination-free rates — and separate real signals from false positives.
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High-pressure hydride superconductors — prediction and verification
Establish which high-pressure hydride superconductivity claims are robust and how accurately ab initio electron-phonon theory predicts their critical temperatures.
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Prebiotic routes to nucleotides and the RNA world
Establish a coherent, geochemically plausible route from simple feedstocks to activated ribonucleotides and self-replicating RNA under one consistent set of early-Earth conditions.
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