MLRNet: Combining physics-motivated potential model with neural network for intermolecular potential energy surface construction
Bibliographic record
Abstract
A physics-based machine learning model called MLRNet has been developed to construct the high-accuracy two-body intermolecular potential energy surface (IPES). The outputs of the neural network are integrated into the physically realistic Morse/Long Range (MLR) function, which ensures that the MLRNet has meaningful extrapolation at both short and long ranges and solves the asymptotic problem in common neural network potential (NNP) models. The neural network representation of the MLR parameters is more flexible and more efficient than the polynomials expansion in the conventional mdMLR model, especially for systems containing non-rigid monomer(s). The present work illustrates the basic framework of the current MLRNet model, including (i) how to combine the physically meaningful MLR function with different possible NN structures, (ii) the preservation of permutation symmetry, and (iii) the predetermination of the long-range function uLR. We choose two realistic systems to demonstrate the performance of MLRNet: the 3-dimensional IPES of CO2-He including CO2 anti-symmetric vibration Q3, and the 6-dimensional IPES of H2O-Ar system. In both cases, the fitting errors of the MLRNet are several times smaller than those of the conventional mdMLR model. Both the short-range and long-range extrapolation tests have been performed to illustrate the extrapolation ability of the MLRNet and its damping function version. Moreover, for the 6-D H2O-Ar system, the MLRNet only needs 1596 trainable parameters which are almost equal 5-D mdMLR model (1509) and half of the PIP-NN model (3501) with similar accuracy, which illustrates the model efficiency in high-dimensional IPES fitting.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.002 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".