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Rapid proton migration is a key process in hydrocarbon photochemistry. Charge migration and subsequent proton motion can mitigate radiation damage when heavier atoms absorb X-rays. If rapid enough, this can improve the fidelity of diffract-before-destroy measurements of biomolecular structure at X-ray-free electron lasers. Here we study X-ray-initiated isomerization of acetylene, a model for proton dynamics in hydrocarbons. Our time-resolved measurements capture the transient motion of protons following X-ray ionization of carbon K-shell electrons. We Coulomb-explode the molecule with a second precisely delayed X-ray pulse and then record all the fragment momenta. These snapshots at different delays are combined into a ‘molecular movie’ of the evolving molecule, which shows substantial proton redistribution within the first 12 fs. We conclude that significant proton motion occurs on a timescale comparable to the Auger relaxation that refills the K-shell vacancy. Proton migration in the acetylene cation is commonly used as a model to study isomerisation dynamics. Here, the authors use X-ray pump-probe experiments to study this process, and show that isomerization occurs significantly faster than expected—within the first 12 femtoseconds following core ionization.

Deep NLP models have been shown to learn spurious correlations, leaving them brittle to input perturbations. Recent work has shown that counterfactual or contrastive data -- i.e. minimally perturbed inputs -- can reveal these weaknesses, and that data augmentation using counterfactuals can help ameliorate them. Proposed techniques for generating counterfactuals rely on human annotations, perturbations based on simple heuristics, and meaning representation frameworks. We focus on the task of creating counterfactuals for question answering, which presents unique challenges related to world knowledge, semantic diversity, and answerability. To address these challenges, we develop a Retrieve-Generate-Filter(RGF) technique to create counterfactual evaluation and training data with minimal human supervision. Using an open-domain QA framework and question generation model trained on original task data, we create counterfactuals that are fluent, semantically diverse, and automatically labeled. Data augmentation with RGF counterfactuals improves performance on out-of-domain and challenging evaluation sets over and above existing methods, in both the reading comprehension and open-domain QA settings. Moreover, we find that RGF data leads to significant improvements in a model's robustness to local perturbations.

Training data attribution (TDA) methods aim to attribute model outputs back to specific training examples, and the application of these methods to large language model (LLM) outputs could significantly advance model transparency and data curation. However, it has been challenging to date to apply these methods to the full scale of LLM pretraining. In this paper, we refine existing gradient-based methods to work effectively at scale, allowing us to retrieve influential examples for an 8B-parameter language model from a pretraining corpus of over 160B tokens with no need for subsampling or pre-filtering. Our method combines several techniques, including optimizer state correction, a task-specific Hessian approximation, and normalized encodings, which we find to be critical for performance at scale. In quantitative evaluations on a fact tracing task, our method performs best at identifying examples that influence model predictions, but classical, model-agnostic retrieval methods such as BM25 still perform better at finding passages which explicitly contain relevant facts. These results demonstrate a misalignment between factual *attribution* and causal *influence*. With increasing model size and training tokens, we find that influence more closely aligns with factual attribution. Finally, we examine different types of examples identified as influential by our method, finding that while many directly entail a particular fact, others support the same output by reinforcing priors on relation types, common entities, and names. We release our prompt set and model outputs, along with a web-based visualization tool to explore influential examples for factual predictions, commonsense reasoning, arithmetic, and open-ended generation for an 8B-parameter LLM.

Training data attribution (TDA) methods aim to attribute model outputs back to specific training examples, and the application of these methods to large language model (LLM) outputs could significantly advance model transparency and data curation. However, it has been challenging to date to apply these methods to the full scale of LLM pretraining. In this paper, we refine existing gradient-based methods to work effectively at scale, allowing us to retrieve influential examples for an 8B-parameter language model from a pretraining corpus of over 160B tokens with no need for subsampling or pre-filtering. Our method combines several techniques, including optimizer state correction, a task-specific Hessian approximation, and normalized encodings, which we find to be critical for performance at scale. In quantitative evaluations on a fact tracing task, our method performs best at identifying examples that influence model predictions, but classical, model-agnostic retrieval methods such as BM25 still perform better at finding passages which explicitly contain relevant facts. These results demonstrate a misalignment between factual *attribution* and causal *influence*. With increasing model size and training tokens, we find that influence more closely aligns with factual attribution. Finally, we examine different types of examples identified as influential by our method, finding that while many directly entail a particular fact, others support the same output by reinforcing priors on relation types, common entities, and names. We release our prompt set and model outputs, along with a web-based visualization tool to explore influential examples for factual predictions, commonsense reasoning, arithmetic, and open-ended generation for an 8B-parameter LLM.

The success of pretrained contextual encoders, such as ELMo and BERT, has brought a great deal of interest in what these models learn: do they, without explicit supervision, learn to encode meaningful notions of linguistic structure? If so, how is this structure encoded? To investigate this, we introduce latent subclass learning (LSL): a modification to existing classifier-based probing methods that induces a latent categorization (or ontology) of the probe's inputs. Without access to fine-grained gold labels, LSL extracts emergent structure from input representations in an interpretable and quantifiable form. In experiments, we find strong evidence of familiar categories, such as a notion of personhood in ELMo, as well as novel ontological distinctions, such as a preference for fine-grained semantic roles on core arguments. Our results provide unique new evidence of emergent structure in pretrained encoders, including departures from existing annotations which are inaccessible to earlier methods.

We present Sequence Salience, a visual tool for interactive prompt debugging with input salience methods. Sequence Salience builds on widely used salience methods for text classification and single-token prediction, and extends this to a system tailored for debugging complex LLM prompts. Our system is well-suited for long texts, and expands on previous work by 1) providing controllable aggregation of token-level salience to the word, sentence, or paragraph level, making salience over long inputs tractable; and 2) supporting rapid iteration where practitioners can act on salience results, refine prompts, and run salience on the new output. We include case studies showing how Sequence Salience can help practitioners work with several complex prompting strategies, including few-shot, chain-of-thought, and constitutional principles. Sequence Salience is built on the Learning Interpretability Tool, an open-source platform for ML model visualizations, and code, notebooks, and tutorials are available at http://goo.gle/sequence-salience.

Training data attribution (TDA) methods offer to trace a model's prediction on any given example back to specific influential training examples. Existing approaches do so by assigning a scalar influence score to each training example, under a simplifying assumption that influence is additive. But in reality, we observe that training examples interact in highly non-additive ways due to factors such as inter-example redundancy, training order, and curriculum learning effects. To study such interactions, we propose Simfluence, a new paradigm for TDA where the goal is not to produce a single influence score per example, but instead a training run simulator: the user asks, ``If my model had trained on example \\(z_1\\), then \\(z_2\\), ..., then \\(z_n\\), how would it behave on \\(z_{test}\\)?''; the simulator should then output a simulated training run, which is a time series predicting the loss on \\(z_{test}\\) at every step of the simulated run. This enables users to answer counterfactual questions about what their model would have learned under different training curricula, and to directly see where in training that learning would occur. We present a simulator, Simfluence-Linear, that captures non-additive interactions and is often able to predict the spiky trajectory of individual example losses with surprising fidelity. Furthermore, we show that existing TDA methods such as TracIn and influence functions can be viewed as special cases of Simfluence-Linear. This enables us to directly compare methods in terms of their simulation accuracy, subsuming several prior TDA approaches to evaluation. In experiments on large language model (LLM) fine-tuning, we show that our method predicts loss trajectories with much higher accuracy than existing TDA methods (doubling Spearman's correlation and reducing mean-squared error by 75%) across several tasks, models, and training methods.

Pre-trained text encoders have rapidly advanced the state of the art on many NLP tasks. We focus on one such model, BERT, and aim to quantify where linguistic information is captured within the network. We find that the model represents the steps of the traditional NLP pipeline in an interpretable and localizable way, and that the regions responsible for each step appear in the expected sequence: POS tagging, parsing, NER, semantic roles, then coreference. Qualitative analysis reveals that the model can and often does adjust this pipeline dynamically, revising lower-level decisions on the basis of disambiguating information from higher-level representations.

Language models (LMs) have been shown to memorize a great deal of factual knowledge contained in their training data. But when an LM generates an assertion, it is often difficult to determine where it learned this information and whether it is true. In this paper, we propose the problem of fact tracing: identifying which training examples taught an LM to generate a particular factual assertion. Prior work on training data attribution (TDA) may offer effective tools for identifying such examples, known as \"proponents\". We present the first quantitative benchmark to evaluate this. We compare two popular families of TDA methods -- gradient-based and embedding-based -- and find that much headroom remains. For example, both methods have lower proponent-retrieval precision than an information retrieval baseline (BM25) that does not have access to the LM at all. We identify key challenges that may be necessary for further improvement such as overcoming the problem of gradient saturation, and also show how several nuanced implementation details of existing neural TDA methods can significantly improve overall fact tracing performance.

Pretrained Language Models (LMs) have been shown to possess significant linguistic, common sense, and factual knowledge. One form of knowledge that has not been studied yet in this context is information about the scalar magnitudes of objects. We show that pretrained language models capture a significant amount of this information but are short of the capability required for general common-sense reasoning. We identify contextual information in pre-training and numeracy as two key factors affecting their performance and show that a simple method of canonicalizing numbers can have a significant effect on the results.