Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from atomic structures. Despite significant progress in this area, such techniques are primarily benchmarked by their force/energy prediction errors, even though the practical use case would be to produce realistic MD trajectories. We aim to fill this gap by introducing a novel benchmark suite for learned MD simulation. We curate representative MD systems, including water, organic molecules, a peptide, and materials, and design evaluation metrics corresponding to the scientific objectives of respective systems. We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics. We demonstrate when and how selected SOTA methods fail, along with offering directions for further improvement. Specifically, we identify stability as a key metric for ML models to improve. Our benchmark suite comes with a comprehensive open-source codebase for training and simulation with ML FFs to facilitate future work.
Wujie Wang, Zhenghao Wu, Rafael Gómez-Bombarelli · mit
Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim). DiffSim defines a loss function based on structural observables, such as the radial distribution function, through molecular dynamics (MD) simulations. The interaction potentials are then learned directly by stochastic gradient descent, using backpropagation to calculate the gradient of the structural loss metric with respect to the interaction potential through the MD simulation. This gradient-based method is flexible and can be configured to simulate and optimize multiple systems simultaneously. For example, it is possible to simultaneously learn potentials for different temperatures or for different compositions. We demonstrate the approach by recovering simple pair potentials, such as Lennard-Jones systems, from radial distribution functions. We find that DiffSim can be used to probe a wider functional space of pair potentials compared to traditional methods like Iterative Boltzmann Inversion. We show that our methods can be used to simultaneously fit potentials for simulations at different compositions and temperatures to improve the transferability of the learned potentials.
Semi-supervised learning (SSL) has been widely used to learn from both a few labeled images and many unlabeled images to overcome the scarcity of labeled samples in medical image segmentation. Most current SSL-based segmentation methods use pixel values directly to identify similar features in labeled and unlabeled data. They usually fail to accurately capture the intricate attachment structures in the left atrium, such as the areas of inconsistent density or exhibit outward curvatures, adding to the complexity of the task. In this paper, we delve into this issue and introduce an effective solution, CORAL(Correlation-Aligned)-Correlation Consistency Network (CORN), to capture the global structure shape and local details of Left Atrium. Diverging from previous methods focused on each local pixel value, the CORAL-Correlation Consistency Module (CCM) in the CORN leverages second-order statistical information to capture global structural features by minimizing the distribution discrepancy between labeled and unlabeled samples in feature space. Yet, direct construction of features from unlabeled data frequently results in ``Sample Selection Bias'', leading to flawed supervision. We thus further propose the Dynamic Feature Pool (DFP) for the CCM, which utilizes a confidence-based filtering strategy to remove incorrectly selected features and regularize both teacher and student models by constraining the similarity matrix to be consistent. Extensive experiments on the Left Atrium dataset have shown that the proposed CORN outperforms previous state-of-the-art semi-supervised learning methods.
Missing values are a common problem that poses significant challenges to data analysis and machine learning. This problem necessitates the development of an effective imputation method to fill in the missing values accurately, thereby enhancing the overall quality and utility of the datasets. Existing imputation methods, however, fall short of explicitly considering the `missingness' information in the data during the embedding initialization stage and modeling the entangled feature and sample correlations during the learning process, thus leading to inferior performance. We propose M$^3$-Impute, which aims to explicitly leverage the missingness information and such correlations with novel masking schemes. M$^3$-Impute first models the data as a bipartite graph and uses a graph neural network to learn node embeddings, where the refined embedding initialization process directly incorporates the missingness information. They are then optimized through M$^3$-Impute's novel feature correlation unit (FRU) and sample correlation unit (SRU) that effectively captures feature and sample correlations for imputation. Experiment results on 25 benchmark datasets under three different missingness settings show the effectiveness of M$^3$-Impute by achieving 20 best and 4 second-best MAE scores on average.
Fixed length summarization aims at generating summaries with a preset number of words or characters. Most recent researches incorporate length information with word embeddings as the input to the recurrent decoding unit, causing a compromise between length controllability and summary quality. In this work, we present an effective length controlling unit Length Attention (LenAtten) to break this trade-off. Experimental results show that LenAtten not only brings improvements in length controllability and ROGUE scores but also has great generalization ability. In the task of generating a summary with the target length, our model is 732 times better than the best-performing length controllable summarizer in length controllability on the CNN/Daily Mail dataset.