基准

Crystal stability prediction沉寂

Matbench Discovery

Which hypothetical inorganic crystals are thermodynamically stable (placeholder)

1. #2denoise-pretrain0.8
2. #3small-distilled0.781

Maximise the sitagliptin_mpo oracle within 10,000 calls

Sitagliptin MPO: same properties, different molecule

Find molecules unlike sitagliptin that keep its formula, logP and polar surface area, in 10,000 calls.

Maximise the mestranol_similarity oracle within 10,000 calls

Finding molecules similar to mestranol

Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.

Maximise the jnk3 oracle within 10,000 calls

Designing JNK3 inhibitors under a 10,000-call budget

Find molecules that a JNK3 activity model scores highly, within 10,000 oracle calls.

Maximise the isomers_c9h10n2o2pf2cl oracle within 10,000 calls

Finding isomers of an awkward molecular formula

Generate molecules matching the formula C9H10N2O2PF2Cl within 10,000 oracle calls.

Maximise the gsk3b oracle within 10,000 calls

Designing GSK3β inhibitors under a 10,000-call budget

Find molecules that a GSK3β activity model scores highly, within 10,000 oracle calls.

Maximise the drd2 oracle within 10,000 calls

Designing molecules that score high on the DRD2 oracle

Find molecules that a dopamine-D2 activity model scores highly, within 10,000 oracle calls.

Predict steel yield strength from composition

Predicting steel yield strength from composition

Predict the yield strength of a steel in MPa from its chemical formula alone, over 312 measured alloys.

Predict the highest optical phonon peak frequency

Predicting the highest phonon peak frequency of a crystal

Predict the frequency of the highest optical phonon peak of a crystal, in 1/cm, from its structure.

Predict perovskite cell formation energy from structure

Predicting perovskite formation energy from structure

Predict the DFT heat of formation of a 5-atom perovskite cell in eV from its structure, over 18,928 cells.

Predict PBE band gap from crystal structure

Predicting DFT band gaps from crystal structure

Predict the PBE band gap of a crystal in eV from its structure, over 106,113 Materials Project entries.

Predict formation energy from crystal structure

Predicting formation energy from crystal structure

Predict the DFT formation energy of a crystal in eV/atom from its structure, over 132,752 entries.

Predict log10 shear modulus from crystal structure

Predicting the shear modulus of a crystal

Predict the base-10 logarithm of the DFT Voigt-Reuss-Hill shear modulus of a crystal from its structure.

Predict exfoliation energy from crystal structure

Predicting exfoliation energy of 2D materials

Predict the DFT exfoliation energy of a layered crystal in meV/atom from its structure, over 636 materials.

Classify bulk metallic glass formation from composition

Predicting bulk metallic glass formation from composition

Classify whether an alloy composition forms a full bulk metallic glass, over 5,680 reported ternary alloys.

Predict experimental band gap from composition

Predicting experimental band gaps from a chemical formula

Predict the measured band gap of an inorganic solid in eV from its composition alone, over 4,604 compounds.

Crystal stability prediction on the WBM test set

Triaging hypothetical crystals for stability

Classify 215,488 hypothetical crystals as stable or not against a fixed DFT convex hull, scored by F1.

Predict refractive index from crystal structure

Predicting refractive index from crystal structure

Predict the computed refractive index of a crystal from its structure, over 4,764 Materials Project entries.

Find the lowest variational energy of the [4Fe-4S] (54e, 36o) Hamiltonian

Ground-state energy of the [4Fe-4S] iron–sulfur cluster

Find the lowest variational energy of a 54-electron, 36-orbital [4Fe-4S] cluster model; DMRG reaches about −327.24 Eh, the tracker's best entry −327.175.