The generation of free energy landscapes corresponding to conformational equilibria in complex molecular systems remains a significant computational challenge. Adding to this challenge is the need to represent, store, and manipulate the often high-dimensional surfaces that result from rare-event sampling approaches employed to compute them. In this Letter, we propose the use of artificial neural networks as a solution to these issues. Using specific examples, we discuss network training using enhanced-sampling methods and the use of the networks in the calculation of ensemble averages.

The Shuffle Test is the most common task to evaluate whether NLP models can measure coherence in text. Most recent work uses direct supervision on the task; we show that by simply finetuning a RoBERTa model, we can achieve a near perfect accuracy of 97.8%, a state-of-the-art. We argue that this outstanding performance is unlikely to lead to a good model of text coherence, and suggest that the Shuffle Test should be approached in a Zero-Shot setting: models should be evaluated without being trained on the task itself. We evaluate common models in this setting, such as Generative and Bi-directional Transformers, and find that larger architectures achieve highperformance out-of-the-box. Finally, we suggest the k-Block Shuffle Test, a modification of the original by increasing the size of blocks shuffled. Even though human reader performance remains high (around 95% accuracy), model performance drops from 94% to 78% as block size increases, creating a conceptually simple challenge to benchmark NLP models.

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Effective evaluation methods remain a significant challenge for research on open-domain conversational dialogue systems. Explicit satisfaction ratings can be elicited from users, but users often do not provide ratings when asked, and those they give can be highly subjective. Post-hoc ratings by experts are an alternative, but these can be both expensive and complex to collect. Here, we explore the creation of automated methods for predicting both expert and user ratings of open-domain dialogues. We compare four different approaches. First, we train a baseline model using an end-to-end transformer to predict ratings directly from the raw dialogue text. The other three methods are variants of a two-stage approach in which we first extract interpretable features at the turn level that capture, among other aspects, user dialogue behaviors indicating contradiction, repetition, disinterest, compliments, or criticism. We project these features to the dialogue level and train a dialogue-level MLP regression model, a dialogue-level LSTM, and a novel causal inference model called counterfactual-LSTM (CF-LSTM) to predict ratings. The proposed CF-LSTM is a sequential model over turn-level features which predicts ratings using multiple regressors depending on hypotheses derived from the turn-level features. As a causal inference model, CF-LSTM aims to learn the underlying causes of a specific event, such as a low rating. We also bin the user ratings and perform classification experiments with all four models. In evaluation experiments on conversational data from the Alexa Prize SocialBot, we show that the CF-LSTM achieves the best performance for predicting dialogue ratings and classification.