Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark | Paper Citation Record

Observation a2fe38cb-2d56-4271-9011-8cd25ba95b40 · outbound

This paper cites TARTARUS: A benchmarking platform for realistic and practical inverse molecular design,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark TARTARUS: A benchmarking platform for realistic and practical inverse molecular design,

Reference 1

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Observation c43655ef-82ea-448a-a90b-980a1df2d7bd · outbound

This paper cites GenMol: A drug discovery generalist with discrete diffusion,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark GenMol: A drug discovery generalist with discrete diffusion,

Reference 2

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Observation cd9d3081-adb4-46fc-b10c-9608116ab164 · outbound

This paper cites Refine drugs, don’t complete them: Uniform-source discrete flows for fragment-based drug discovery,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Refine drugs, don’t complete them: Uniform-source discrete flows for fragment-based drug discovery,

Reference 3

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Observation 60c11aa1-2eca-449d-a097-35fbb7403bdf · outbound

This paper cites Molecule generation with fragment retrieval augmentation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecule generation with fragment retrieval augmentation,

Reference 4

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 6f3e158e-fb45-42b2-83ae-0c860bb13333 · outbound

This paper cites Sample efficiency matters: a benchmark for practical molecular optimization,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Sample efficiency matters: a benchmark for practical molecular optimization,

Reference 5

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Observation 83b0ef9c-0c1f-4515-aa0a-284c31591af1 · outbound

This paper cites Evaluation gaps in machine learning practice,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Evaluation gaps in machine learning practice,

Reference 6

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Observation 2abf1e8b-c2f0-4764-a2a5-579cb8e6e8b2 · outbound

This paper cites Self-assembled monolayers of thiolates on metals as a form of nanotechnology,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Self-assembled monolayers of thiolates on metals as a form of nanotechnology,

Reference 7

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Observation bfd1e92d-597e-4b93-833b-bc81a15a9edd · outbound

This paper cites Design and synthesis of an exceptionally stable and highly porous metal-organic framework,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Design and synthesis of an exceptionally stable and highly porous metal-organic framework,

Reference 8

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Observation 84a9b7ea-7484-41a8-bd88-991784968182 · outbound

This paper cites Phonon interference in single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Phonon interference in single-molecule junctions,

Reference 9

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Observation d843d0de-9398-469e-a24c-b31ecb4b029b · outbound

This paper cites Tuning phonon transmission via single-atom substituents,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Tuning phonon transmission via single-atom substituents,

Reference 10

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Observation d34b3223-44c6-4f36-a6e7-31e4b7de12bc · outbound

This paper cites Full thermoelectric characterization of a single molecule,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Full thermoelectric characterization of a single molecule,

Reference 11

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 1b14b05b-c67a-427f-bcab-5c09e1b7f828 · outbound

This paper cites Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas,

Reference 12

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9fd11b40-6626-47fc-8c6f-6b6f751abdba · outbound

This paper cites Genetic algorithms are strong baselines for molecule generation.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Genetic algorithms are strong baselines for molecule generation

Reference 13

Resolution: verified exact; arxiv_id, observed 2026-06-30T06:54:20.757505Z

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Observation 7cc52ab4-2b23-46f7-8d3b-0d3934c18021 · outbound

This paper cites A graph-based genetic algorithm and generative model/monte carlo tree search for the exploration of chemical space,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A graph-based genetic algorithm and generative model/monte carlo tree search for the exploration of chemical space,

Reference 14

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Observation 350a0b88-c6f7-41b2-abbb-1899e3ddb09d · outbound

This paper cites Genetic-guided GFlowNets for sample efficient molecular optimization,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Genetic-guided GFlowNets for sample efficient molecular optimization,

Reference 15

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Observation 921ca9bb-b1d8-4e1a-b464-d5a2258593a4 · outbound

This paper cites Gotta be safe: a new framework for molecular design,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Gotta be safe: a new framework for molecular design,

Reference 16

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 8850f3d0-b19e-4c1a-bf91-8c543f25b75d · outbound

This paper cites Molecular de-novo design through deep reinforcement learning,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecular de-novo design through deep reinforcement learning,

Reference 17

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 7698591a-8db5-43cc-9ad4-5609953d8007 · outbound

This paper cites Flow network based generative models for non-iterative diverse candidate generation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Flow network based generative models for non-iterative diverse candidate generation,

Reference 18

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation ece58695-15db-4ef2-97e0-2110969f7e05 · outbound

This paper cites Biological sequence design with GFlowNets,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Biological sequence design with GFlowNets,

Reference 19

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 509a713b-d07e-4602-9679-165cbf08c5a9 · outbound

This paper cites Scaling deep learning for materials discovery,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Scaling deep learning for materials discovery,

Reference 20

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Observation 259ed67b-74fd-49d3-ba73-c21ff6f94b48 · outbound

This paper cites Structural constraint integration in a generative model for the discovery of quantum materials,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Structural constraint integration in a generative model for the discovery of quantum materials,

Reference 21

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Observation e3bfefcc-4ede-471d-a8c6-c16d3fc05cbc · outbound

This paper cites Inverse design of metal-organic frameworks using deep dreaming approaches,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Inverse design of metal-organic frameworks using deep dreaming approaches,

Reference 22

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Observation cca3979b-5365-445f-ae85-11aa1221b41b · outbound

This paper cites Revealing molecule-internal mechanisms that control phonon heat transport through single-molecule junctions by a genetic algorithm,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Revealing molecule-internal mechanisms that control phonon heat transport through single-molecule junctions by a genetic algorithm,

Reference 23

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 0864feba-cd3b-498c-a1a0-657fee4b7aa5 · outbound

This paper cites Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach,

Reference 24

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation a75ef6cb-f07f-4109-906d-4e488c279385 · outbound

This paper cites Molecular screening for terahertz detection with machine-learning-based methods,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecular screening for terahertz detection with machine-learning-based methods,

Reference 25

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 3e133ff6-2bd0-43f1-b23e-72ecc861e19a · outbound

This paper cites Generative design of functional organic molecules for terahertz radiation detection,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Generative design of functional organic molecules for terahertz radiation detection,

Reference 26

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation edf5c938-d998-45d7-a810-341199002126 · outbound

This paper cites Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules,

Reference 27

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Observation 2170b203-af7f-4d85-b646-473986d859dd · outbound

This paper cites SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules,

Reference 28

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 22643dc8-e20a-4e92-96aa-5dbf8140ea82 · outbound

This paper cites Self-referencing embed- ded strings (SELFIES): A 100% robust molecular string representation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Self-referencing embed- ded strings (SELFIES): A 100% robust molecular string representation,

Reference 29

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation a5de2e10-44e2-4c22-83b9-1ab2d8e4156e · outbound

This paper cites Group SELFIES: a robust fragment-based molecular string representation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Group SELFIES: a robust fragment-based molecular string representation,

Reference 30

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 2d4e130a-63ea-4c29-9860-37e91d30548e · outbound

This paper cites Improving the reliability of molecular string representations for generative chemistry,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Improving the reliability of molecular string representations for generative chemistry,

Reference 31

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b7aeabff-185e-4400-873f-54152983cbc9 · outbound

This paper cites On the art of compiling and using ’drug-like’ chemical fragment spaces,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark On the art of compiling and using ’drug-like’ chemical fragment spaces,

Reference 32

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Observation 5baadb03-d732-46e4-8922-0b23164cdd47 · outbound

This paper cites Extended tight-binding quantum chemistry methods,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Extended tight-binding quantum chemistry methods,

Reference 33

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Observation 866d3a23-22e0-4de2-807d-7416d7b3f79c · outbound

This paper cites Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions,

Reference 34

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 63bd81fc-400a-4f2f-8b7f-2cf3efdb51fc · outbound

This paper cites Nanoscale thermal transport. II. 2003–2012,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Nanoscale thermal transport. II. 2003–2012,

Reference 35

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 6eb731d0-e135-4263-aacb-e3e2fd34efe8 · outbound

This paper cites A brief history of molecular electronics,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A brief history of molecular electronics,

Reference 36

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 69fb33fe-d654-4075-9a13-01aca3615da4 · outbound

This paper cites Thermoelectricity in molecular junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Thermoelectricity in molecular junctions,

Reference 37

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 44822734-c5c9-40d5-828f-7bcbbfd6297c · outbound

This paper cites Terahertz technology and its applications,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Terahertz technology and its applications,

Reference 38

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation dc4f55fa-05a3-4445-b5cc-523f5851a7e9 · outbound

This paper cites Molecular platform for frequency upconversion at the single-photon level,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecular platform for frequency upconversion at the single-photon level,

Reference 39

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation db9c8873-bf68-46d3-b437-366ea78e420a · outbound

This paper cites Continuous-wave frequency up- conversion with a molecular optomechanical nanocavity,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Continuous-wave frequency up- conversion with a molecular optomechanical nanocavity,

Reference 40

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation ca086cf8-0fd9-4ab9-94c0-ef8b259fc1b8 · outbound

This paper cites Syba: Bayesian estimation of synthetic accessibility of organic compounds,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Syba: Bayesian estimation of synthetic accessibility of organic compounds,

Reference 41

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation a31f3d93-f776-4fad-b97e-574dd7dad7ea · outbound

This paper cites Learning to scale logits for temperature-conditional GFlownets,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Learning to scale logits for temperature-conditional GFlownets,

Reference 42

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 66b44d68-437d-4414-985b-2bcd33fe5f24 · outbound

This paper cites QGFN: Controllable greediness with action values,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark QGFN: Controllable greediness with action values,

Reference 43

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9db42247-40b7-4d3a-bfd8-7eba66143838 · outbound

This paper cites Relative trajectory balance is equivalent to Trust-PCL,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Relative trajectory balance is equivalent to Trust-PCL,

Reference 44

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 456cb31c-9f07-49e5-a79a-6a72c3dd67c5 · outbound

This paper cites Adaptive divergence regularized policy optimization for fine-tuning generative models,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Adaptive divergence regularized policy optimization for fine-tuning generative models,

Reference 45

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation d37bef00-ab0a-4914-bfb9-138f9123443d · outbound

This paper cites A roadmap for molecular thermoelectricity,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A roadmap for molecular thermoelectricity,

Reference 46

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 0ea259d2-dc5b-4eb9-9772-5fb7a5ca701d · outbound

This paper cites G-xTB: a general-purpose extended tight-binding electronic structure method for the elements H to Lr (Z= 1–103),.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark G-xTB: a general-purpose extended tight-binding electronic structure method for the elements H to Lr (Z= 1–103),

Reference 47

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9b60ba2a-9f3a-4701-bf95-c97f24dd8ab3 · outbound

This paper cites Thermal conductance of single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Thermal conductance of single-molecule junctions,

Reference 48

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b94e57f4-1ad5-4bf1-b702-9e1d83072ec1 · outbound

This paper cites Thermal transport through single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Thermal transport through single-molecule junctions,

Reference 49

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 3b7353b0-95ce-4dd3-923a-a322b2368b7b · outbound

This paper cites Tuning the thermal conductance of molecular junctions with interference effects,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Tuning the thermal conductance of molecular junctions with interference effects,

Reference 50

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation fb679ae5-61d1-4d54-9a7c-332e4f844f4d · outbound

This paper cites Rules of connectivity-dependent phonon interference in molecular junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Rules of connectivity-dependent phonon interference in molecular junctions,

Reference 51

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 118bf8fe-c664-462e-bca1-f831cb9e8ce4 · outbound

This paper cites Phonon interference effects in molecular junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Phonon interference effects in molecular junctions,

Reference 52

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9d31a35c-48d8-42de-88fa-85f2e633e722 · outbound

This paper cites Absence of backscattering in the quantum Hall effect in multiprobe conductors,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Absence of backscattering in the quantum Hall effect in multiprobe conductors,

Reference 53

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation dcf18d81-434c-42b7-9ac4-938902c8c467 · outbound

This paper cites an unresolved cited work.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Unresolved cited work

Reference 54

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 7724a2cc-f877-428e-93b3-2970a73ab665 · outbound

This paper cites Nonequilibrium Green’s function method for quantum thermal transport,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Nonequilibrium Green’s function method for quantum thermal transport,

Reference 55

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 38d2b38b-201c-4b8a-91bb-6cc74d533d46 · outbound

This paper cites First-principles calculation of the thermo- electric figure of merit for [2,2]paracyclophane-based single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark First-principles calculation of the thermo- electric figure of merit for [2,2]paracyclophane-based single-molecule junctions,

Reference 56

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9d0571c9-b587-4fab-a84c-131f18dca7e6 · outbound

This paper cites Anharmonic phonon flow through molecular-sized junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Anharmonic phonon flow through molecular-sized junctions,

Reference 57

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation ac68bc23-dcae-453c-8c9e-980fffcfa823 · outbound

This paper cites Mechanical properties and formation mechanisms of a wire of single gold atoms,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Mechanical properties and formation mechanisms of a wire of single gold atoms,

Reference 58

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b0c832b9-e5b8-43ea-9932-8cd92d44b356 · outbound

This paper cites Electrical properties and mechanical stability of anchoring groups for single-molecule electronics,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Electrical properties and mechanical stability of anchoring groups for single-molecule electronics,

Reference 59

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation ded61b92-1fb4-4076-a7c0-3aa7ef58df98 · outbound

This paper cites Mechanoelectric sensitivity reveals destructive quantum interference in single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Mechanoelectric sensitivity reveals destructive quantum interference in single-molecule junctions,

Reference 60

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation e23ccadc-e91a-4491-b92a-99b357be6944 · outbound

This paper cites Lower limit of thermal conductivity: diffusion versus localization,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Lower limit of thermal conductivity: diffusion versus localization,

Reference 61

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 9170d957-a6d4-4185-bd24-f9e2e7358721 · outbound

This paper cites dxtb—an efficient and fully differentiable framework for extended tight-binding,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark dxtb—an efficient and fully differentiable framework for extended tight-binding,

Reference 62

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation c26c29c1-d9a0-453f-b9bd-d3b301f7d4ab · outbound

This paper cites Cluster-based density-functional approach to quantum transport through molecular and atomic contacts,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Cluster-based density-functional approach to quantum transport through molecular and atomic contacts,

Reference 63

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 07866a6a-b844-437a-b598-e3ca4332e13b · outbound

This paper cites Applicability of the wide-band limit in DFT-based molecular transport calculations,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Applicability of the wide-band limit in DFT-based molecular transport calculations,

Reference 64

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation bcd3ade1-47f5-466b-872a-dae269446dc7 · outbound

This paper cites Highly convergent schemes for the calculation of bulk and surface Green functions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Highly convergent schemes for the calculation of bulk and surface Green functions,

Reference 65

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b540e906-d5e7-4706-826e-64fb9ae91c90 · outbound

This paper cites A three-tiered hierarchical computational framework bridging molecular systems and junction-level charge transport,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A three-tiered hierarchical computational framework bridging molecular systems and junction-level charge transport,

Reference 66

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 85dcfa77-c50f-46fc-b1de-24dd52a4eaa1 · outbound

This paper cites DFTB+, a sparse matrix-based implementation of the DFTB method,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark DFTB+, a sparse matrix-based implementation of the DFTB method,

Reference 67

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 4c228fbb-4041-4f1c-9b69-7bed85c7abf1 · outbound

This paper cites How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport,

Reference 68

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation cab299bb-d337-4cad-9e91-ceee90708806 · outbound

This paper cites Quantum interference enhances the performance of single- molecule transistors,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Quantum interference enhances the performance of single- molecule transistors,

Reference 69

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation cc3d2dae-754a-4194-a1a1-2e7b6a65017b · outbound

This paper cites Density functional theory and the band gap problem,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Density functional theory and the band gap problem,

Reference 70

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation be5f7094-e10b-49b1-879e-55912b68b01d · outbound

This paper cites Generalized gradient approximation made simple,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Generalized gradient approximation made simple,

Reference 71

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 60e82d6d-7426-4ec9-8b59-9458a341ac05 · outbound

This paper cites Oligoyne molecular junctions for efficient room temperature thermoelectric power generation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Oligoyne molecular junctions for efficient room temperature thermoelectric power generation,

Reference 72

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation de7d95e0-fe80-4821-ba77-f81e720d72b8 · outbound

This paper cites Quantum and phonon interference-enhanced molecular-scale thermoelectricity,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Quantum and phonon interference-enhanced molecular-scale thermoelectricity,

Reference 73

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 7489eb60-d7d2-4445-b8d6-d8bc3e55d7b2 · outbound

This paper cites 33 unresolved questions in nanoscience and nanotechnology,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark 33 unresolved questions in nanoscience and nanotechnology,

Reference 74

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 2a367249-a6f4-4cf9-b02f-6b59132a6abd · outbound

This paper cites Extreme nanophotonics from ultrathin metallic gaps,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Extreme nanophotonics from ultrathin metallic gaps,

Reference 75

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 1082d22c-201e-4591-92d3-975f406dbe1c · outbound

This paper cites Le Ru and P.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Le Ru and P

Reference 76

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 03300536-1cb5-4634-abf1-e684c5ead15c · outbound

This paper cites Molecular vibration explorer: an online database and toolbox for surface-enhanced frequency conversion and infrared and Raman spectroscopy,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecular vibration explorer: an online database and toolbox for surface-enhanced frequency conversion and infrared and Raman spectroscopy,

Reference 77

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation d977dbdc-7a6e-4b32-b8b7-f2fbecb6b6c1 · outbound

This paper cites A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z= 86,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z= 86,

Reference 78

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 36d27288-1125-4a6c-9508-de61b29725a4 · outbound

This paper cites Density-functional exchange-energy approximation with correct asymptotic behavior,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Density-functional exchange-energy approximation with correct asymptotic behavior,

Reference 79

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 4c1430a6-7ca1-4343-9811-64cb54a6ce23 · outbound

This paper cites Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,

Reference 80

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 8d8f4ebd-4429-4a7c-91f3-cc477b585bdf · outbound

This paper cites A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,

Reference 81

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation ba90792c-c557-4544-9696-bdd9f5b3f41f · outbound

This paper cites Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy,

Reference 82

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b23089d8-c3cb-462b-9161-6a76fccb6617 · outbound

This paper cites Resolving sub-angstrom ambient motion through reconstruction from vibrational spectra,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Resolving sub-angstrom ambient motion through reconstruction from vibrational spectra,

Reference 83

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 63f55590-f3e2-45bb-bdc4-59d86c67c062 · outbound

This paper cites Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules,

Reference 84

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation b4d53095-d01f-4350-9720-e60d699acb96 · outbound

This paper cites Mechanistic study of an immobilized molecular electrocatalyst by in situ gap-plasmon-assisted spectro-electrochemistry,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Mechanistic study of an immobilized molecular electrocatalyst by in situ gap-plasmon-assisted spectro-electrochemistry,

Reference 85

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation e5760220-c816-42da-b977-51247f7b17a6 · outbound

This paper cites SMARTS: A language for describing molecular patterns,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark SMARTS: A language for describing molecular patterns,

Reference 86

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation d1bdbb08-b8af-40b9-af44-3c49818dd93d · outbound

This paper cites Substitution pattern controlled quantum interference in [2.2] paracyclophane- based single-molecule junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Substitution pattern controlled quantum interference in [2.2] paracyclophane- based single-molecule junctions,

Reference 87

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation c276c40f-9e0f-473c-8727-b6863e2b4f99 · outbound

This paper cites Large conductance variations in a mechanosensitive single-molecule junction,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Large conductance variations in a mechanosensitive single-molecule junction,

Reference 88

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 689319c1-d167-4bfa-8bda-2f089ce34342 · outbound

This paper cites GFlowNets foundations,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark GFlowNets foundations,

Reference 89

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 12f058e8-6389-4064-af90-9fa3f651a7ac · outbound

This paper cites Molecular filters in medicinal chemistry,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Molecular filters in medicinal chemistry,

Reference 90

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 5c0f1e78-83ed-453c-aad5-009b19833cb3 · outbound

This paper cites The first general index of molecular complexity,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark The first general index of molecular complexity,

Reference 91

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 24d40316-94e9-407c-b0b7-82ec43b6db44 · outbound

This paper cites Prediction of physicochemical parameters by atomic contributions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Prediction of physicochemical parameters by atomic contributions,

Reference 92

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 7b481e99-b0a8-44ae-88b5-c82d0abdc902 · outbound

This paper cites Learning phrase representations using RNN encoder–decoder for statistical ma- chine translation,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Learning phrase representations using RNN encoder–decoder for statistical ma- chine translation,

Reference 93

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation d8f6ccf7-f74d-409a-95bc-b2160e315352 · outbound

This paper cites Attention is all you need,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Attention is all you need,

Reference 94

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 7e195fdb-a87a-4594-ab4c-a06a7b24ea59 · outbound

This paper cites Effects of amino-nitro side groups on electron device of oligo p-phenylenevinylene molecular between ZGNR electrodes,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Effects of amino-nitro side groups on electron device of oligo p-phenylenevinylene molecular between ZGNR electrodes,

Reference 95

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 0a1f520b-a2d8-4f33-b1c4-99dfddaea944 · outbound

This paper cites A review of functional linear carbon chains (oligoynes, polyynes, cumulenes) and their applications as molecular wires in molecular electronics and optoelectronics,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A review of functional linear carbon chains (oligoynes, polyynes, cumulenes) and their applications as molecular wires in molecular electronics and optoelectronics,

Reference 96

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 30387194-f73c-45fe-b919-e98e7396ce77 · outbound

This paper cites A review of oligo (arylene ethynylene) derivatives in molecular junctions,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark A review of oligo (arylene ethynylene) derivatives in molecular junctions,

Reference 97

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 4736c51c-11a4-4fd5-9b36-259c4443c8ca · outbound

This paper cites Formation of high-quality self-assembled monolayers of conjugated dithiols on gold: base matters,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Formation of high-quality self-assembled monolayers of conjugated dithiols on gold: base matters,

Reference 98

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 1403af57-bb79-4170-ad93-c58413906982 · outbound

This paper cites Advances in synthesis of novel annu- lated azecines and their unique pharmacological properties,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Advances in synthesis of novel annu- lated azecines and their unique pharmacological properties,

Reference 99

Resolution: unresolved; no resolver link, observed 2026-06-30T06:47:54.094083Z

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Observation 60404f2b-0cd7-4c6d-b2b8-694365e84e6c · outbound

This paper cites Roformer: Enhanced transformer with rotary position embedding,.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark Roformer: Enhanced transformer with rotary position embedding,

Reference 100

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