standOff, and the article is at its publisher via the link below. When we have changed our mind. Some entries in the table begin with a word in capitals and the reason for it. EVIDENCE CORRECTED — the finding still stands, but we had quoted the wrong sentence from the paper, and the quotation has been replaced with the right one. RETRACTED — the entry itself was wrong; it stays on the page, marked, with the reason, rather than being deleted. WITHDRAWN AND REPLACED — the entry was wrong, and a corrected version of it appears in the entries below. Each mark carries its own reason, in brackets, because the reasons differ from one entry to the next. An entry we have WITHDRAWN is removed from this page and kept in the record, with its reason. A line reading Audit and a date is a later re-reading of the entry against its whole sentence: DOUBTFUL means it was kept, and the reason says what is loose about it. Quotation marks inside the tagger's sentence. Where a tag is the tagger's own sentence, a phrase in quotation marks inside it is borrowed from the paper — the tagger's wording around it is not. The paper's own sentence is the evidence quote for that row; on this page it is withheld with the article, and the article is at its publisher. Nothing inside quotation marks anywhere on this page is ours: if it is quoted, it is the paper's. Whose words a concept carries. A concept entry records a term the paper itself uses, so the term, the sense given for it, and its evidence are the paper's own words, quoted where the paper fixes them. This is the opposite of a sense entry in the tag table, which is the tagger's sentence about how the paper uses a term. Where a concept entry could not be grounded in the paper's words, the entry says so on its own row.| relation to other work | claim_relations | how this paper stands to another: agrees, contradicts, extends, qualifies |
| claim type | claim_type | the shape of the claim: existence, mechanism, method, critique, prediction, null |
| concept edge | concept_edges | an asserted relation between two concepts, with the sentence asserting it |
| concept | concepts | an idea the paper works with, quoted where the paper uses it |
| content tag | content_tags | a finding, definition, quantity, statistic or variable named in the paper |
| contribution | contribution | what the paper claims to add |
| control | controls | an experiment run to eliminate a rival explanation |
| limitation | limitations | what the paper says its evidence cannot support |
| mechanism | mechanisms | how the reported effect is said to come about |
| method | method | how the paper produced its evidence |
| object of study | object_of_study | what the paper is about — the thing it investigates |
| phenomenon | phenomenon | the effect or regularity under study |
| research question | research_question | the question the paper sets itself |
| sense | senses | a distinct use of a term, quoted where the paper fixes it |
| transfer | transfers | a method or concept carried in from another field |
Relations on this page carry a quotation for the claim. Where a relation was separately evidenced — and so tested against the vocabulary for its type — the row says so; 2 of 2 relations here carry that mark. The rest are the tagger’s reading of the sentence quoted beside them.
| facet | tag | field | conf. | whose words |
|---|---|---|---|---|
| object_of_study | transferable atomistic potentials for organic molecules - whether a network trained on quantum-mechanical energies for small molecules can predict energies for larger ones it never saw Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | object_of_study | the paper's words | |
| research_question | whether the accuracy-for-speed trade that empirical potentials have always made can be avoided, rather than merely moved Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | research_question | the paper's words | |
| contribution | the ANI method - atomic environment vectors from modified Behler-Parrinello symmetry functions, plus Normal Mode Sampling - and ANI-1, a potential trained on 17.2 million DFT conformations of molecules up to 8 heavy atoms Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | contribution | the paper's words | |
| claim_type | method Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_type | the paper's words | |
| phenomenon | transferability - a fitted potential's ability to hold outside the domain it was fitted in, which this field has no systematic way to estimate Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | phenomenon | the paper's words | |
| method | system-or-tool-building Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: system-or-tool-building | method | the paper's words | |
| mechanisms | a sorted coulomb matrix sized for the largest training molecule leaves elements that are constant zero throughout training; a larger test molecule makes those elements non-zero, feeding values into network parameters that were never updated, so the output is arbitrary rather than merely inaccurate Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[0] | 0.95 | the tagger's words |
| mechanisms | symmetry functions that sum over all neighbours identically leave the network unable to tell a carbon from a hydrogen at a given distance, so the same vector element means different things in different molecules and training cannot resolve it Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[1] | 0.95 | the tagger's words |
| mechanisms | MD follows one well-defined path across the potential surface, so a data set built from it is a sample of that path rather than of the surface; overcoming the bias requires a trajectory long enough to lose its own starting point Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[2] | 0.95 | the tagger's words |
| mechanisms | normal mode sampling can miss interactions in any single molecule, but a data set of many molecules contains the same interaction in other contexts - so accuracy depends on the number of distinct molecules and not only on points per molecule Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[3] | 0.95 | the tagger's words |
| limitations | the headline 0.6 kcal/mol holds only within 30 kcal/mol of each molecule's energy minimum; across the whole sampled range the RMSE is 1.8 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[0] | 0.95 | the tagger's words |
| limitations | the potential covers only H, C, N and O, and only near-equilibrium conformations, because full sampling of each structure's potential surface is near intractable Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[1] | 0.95 | the tagger's words |
| limitations | Normal Mode Sampling is stated by the authors to be simply an approximation for generating structures, not a sampling of the true potential surface Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[2] | 0.95 | the tagger's words |
| limitations | its accuracy is a property of the training data rather than of the method - the authors say so, and make the improvement path more data rather than a better model Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[3] | 0.95 | the tagger's words |
| limitations | the error had not plateaued at the largest data set built, so the reported accuracy is a point on a curve still moving rather than a converged property Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[4] | 0.85 | the tagger's words |
| transfers | deep learning architectures and their training machinery - mini-batches, ADAM, max-norm regularisation, early stopping - carried from image and speech recognition into quantum chemistry Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | transfers[0] | 0.95 | the tagger's words |
| transfers | normal mode analysis, carried from vibrational spectroscopy into a sampler for generating training conformations Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | transfers[1] | 0.95 | the tagger's words |
| controls | testing only on molecules LARGER than any in the training set - every case study uses more than eight heavy atoms, where training stopped at eight Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: an accuracy that holds only inside the size range the network was trained on · outcome: held | controls[0] | 0.95 | the tagger's words |
| controls | two baselines carried through the same training - a coulomb-matrix MLP, and an ANI network with atom types NOT differentiated - so the contribution of each design choice is separable Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: the whole architecture being credited with a gain that the representation or one design choice supplies · outcome: held | controls[1] | 0.95 | the tagger's words |
| controls | comparison against three incumbent semi-empirical methods, DFTB, PM6 and AM1, on every case study rather than against DFT alone Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a neural potential compared only against the reference it was trained to imitate, and never against the methods it is meant to replace · outcome: held | controls[2] | 0.95 | the tagger's words |
| controls | checking that the potential surface is SMOOTH and not merely low-error, because a potential with the right energies and the wrong curvature is useless for dynamics Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a potential with the right energies and the wrong curvature passing as usable for molecular dynamics · outcome: held | controls[3] | 0.95 | the tagger's words |
| controls | training-set size varied to check whether accuracy had converged, rather than reporting the largest run alone Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: an accuracy figure reported from the largest training run without showing whether it had converged · outcome: partial | controls[4] | 0.95 | the tagger's words |
| concepts | transferability Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: transferability | concepts[0] | 0.95 | the paper's words |
| concepts | ANI-1 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: ANI-1 | concepts[1] | 0.95 | the paper's words |
| concepts | baseline 1 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: baseline 1 | concepts[2] | 0.95 | the paper's words |
| concepts | NMS Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: NMS | concepts[3] | 0.95 | the paper's words |
| concepts | ReaxFF Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: ReaxFF | concepts[4] | 0.95 | the paper's words |
| concepts | SFs Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: SFs | concepts[5] | 0.95 | the paper's words |
| concepts | DTNN Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: DTNN | concepts[6] | 0.95 | the paper's words |
| concepts | coulomb matrices Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: coulomb matrices | concepts[7] | 0.95 | the paper's words |
| concepts | overtraining Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: overtraining | concepts[8] | 0.95 | the paper's words |
| concepts | network architecture Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: network architecture | concepts[9] | 0.95 | the paper's words |
| concepts | cost function Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: cost function | concepts[10] | 0.95 | the paper's words |
| concepts | semi-empirical methods Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: semi-empirical methods | concepts[11] | 0.95 | the paper's words |
| senses | RMSE of ANI-1 against DFT - OVER THE WHOLE SAMPLING: 1.8 kcal/mol across 8,245 conformations of 134 ten-heavy-atom molecules Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[0] | 0.95 | the tagger's words |
| senses | RMSE of ANI-1 against DFT - WITHIN 30 kcal/mol OF THE MINIMUM: 0.6 kcal/mol. The number the conclusion quotes, and the window is stated with it Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[1] | 0.95 | the tagger's words |
| senses | the better model - ON THE ANI-1 TEST SET: the two baselines perform better than ANI-1 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[2] | 0.95 | the tagger's words |
| senses | the better model - ON THE GDB-10 EXTENSIBILITY SET: ANI-1 at 1.9 kcal/mol against baseline 1 at 493.7. Same models, same training, opposite ranking, and the disambiguator is whether the test molecules are larger than the training ones Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[3] | 0.95 | the tagger's words |
| claim_relations | extends → Behler and Parrinello's symmetry-function representation, by adding angular shifts and atomic-number differentiation to make it transferable across chemical environments Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[0] | 0.95 | the tagger's words |
| claim_relations | critiques → empirical and semi-empirical potentials, which trade accuracy for speed and offer no systematic way to estimate their own transferability Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[1] | 0.95 | the tagger's words |
| claim_relations | qualifies → neural network potentials demonstrated on single systems or short molecular-dynamics trajectories, which were never shown to predict energies for larger molecules Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[2] | 0.95 | the tagger's words |
| concept_edges | ANI-1 —contrasted-with→ baseline 1 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. differs in: total energy RMSE on the GDB-10 extensibility set - 1.9 against 493.7 kcal/mol · the relation itself is separately evidenced · strength of the relation: 0.95 · differs in (stated by the tagger, no quotation): total energy RMSE on the GDB-10 extensibility set - 1.9 against 493.7 kcal/mol · the relation stated: ANI-1 extends to larger molecules and the coulomb-matrix baseline does not also in: ANI-1 · baseline 1 | concept_edges[0] | 0.95 | the tagger's words |
| concept_edges | network architecture —causes→ overtraining Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. direction on the measure: increases · the relation itself is separately evidenced · strength of the relation: 0.8 · direction on the measure (stated by the tagger, no quotation): increases · the relation stated: too large a network generalises badly across structures because it overtrains
Audit 2026-09-28: DOUBTFUL - read against its span and kept, but the span says too large a network can lead to overtraining; the sign holds for size, not architecture. also in: network architecture · overtraining | concept_edges[1] | 0.95 | the tagger's words |
| content_tags | ANI-1 is chemically accurate against DFT on molecules up to 54 atoms, much larger than those in its training set. Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[0] | 0.95 | the tagger's words |
| content_tags | the RMSE is 1.8 kcal/mol over the whole sampling and 0.6 within 30 kcal/mol of the minimum - the same model under two windows Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[1] | 0.95 | the tagger's words |
| content_tags | The baselines do better on the ANI-1 test set but fail to extend to the larger GDB-10 molecules. Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[2] | 0.95 | the tagger's words |
| content_tags | Baseline 1 fails on larger molecules because coulomb-matrix elements that stayed zero in training become non-zero and feed untrained parameters. Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[3] | 0.95 | the tagger's words |
| content_tags | there are no systematic ways for improving or estimating the transferability of empirical potentials Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[4] | 0.95 | the tagger's words |
| content_tags | Extensibility increases with data set size and had not plateaued at the current size. Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[5] | 0.95 | the tagger's words |
| content_tags | whether a potential holds outside the systems it was parameterised on; ReaxFF is given as the counter-case, being reparameterised system to system and so lacking an out-of-the-box level of it Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: transferability | content_tags.definitions[0] | 0.95 | the tagger's words |
| content_tags | Normal Mode Sampling - perturbing an energy-minimised structure along its normal modes to a chosen maximum energy, explicitly an approximation for generating structures Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: NMS | content_tags.definitions[1] | 0.95 | the tagger's words |
| content_tags | ANI-1's RMSE against DFT over the entire random sampling Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[0] | 0.95 | the tagger's words |
| content_tags | the energy window within which the RMSE falls to 0.6 - the restriction the headline number carries Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[1] | 0.95 | the tagger's words |
| content_tags | baseline 1's total-energy RMSE on the extensibility set, against ANI-1's 1.9 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[2] | 0.95 | the tagger's words |
| content_tags | RMSE Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: RMSE | content_tags.statistics[0] | 0.95 | the tagger's words |
| content_tags | root mean squared error Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: root mean squared error | content_tags.statistics[1] | 0.95 | the tagger's words |
| content_tags | network architecture Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: network architecture | content_tags.variables[0] | 0.95 | the tagger's words |
Tags that could not be placed in the text:
What was deliberately not tagged, and why, is recorded per paper by the tagger. Where a paper has no such record, this page says so rather than implying that nothing was declined.