Daily Papers

We investigate whether large language models can introspect on their internal states. It is difficult to answer this question through conversation alone, as genuine introspection cannot be distinguished from confabulations. Here, we address this challenge by injecting representations of known concepts into a model's activations, and measuring the influence of these manipulations on the model's self-reported states. We find that models can, in certain scenarios, notice the presence of injected concepts and accurately identify them. Models demonstrate some ability to recall prior internal representations and distinguish them from raw text inputs. Strikingly, we find that some models can use their ability to recall prior intentions in order to distinguish their own outputs from artificial prefills. In all these experiments, Claude Opus 4 and 4.1, the most capable models we tested, generally demonstrate the greatest introspective awareness; however, trends across models are complex and sensitive to post-training strategies. Finally, we explore whether models can explicitly control their internal representations, finding that models can modulate their activations when instructed or incentivized to "think about" a concept. Overall, our results indicate that current language models possess some functional introspective awareness of their own internal states. We stress that in today's models, this capacity is highly unreliable and context-dependent; however, it may continue to develop with further improvements to model capabilities.

Emotional states, as indicators of affect, are pivotal to overall health, making their accurate prediction before onset crucial. Current studies are primarily centered on immediate short-term affect detection using data from wearable and mobile devices. These studies typically focus on objective sensory measures, often neglecting other forms of self-reported information like diaries and notes. In this paper, we propose a multimodal deep learning model for affect status forecasting. This model combines a transformer encoder with a pre-trained language model, facilitating the integrated analysis of objective metrics and self-reported diaries. To validate our model, we conduct a longitudinal study, enrolling college students and monitoring them over a year, to collect an extensive dataset including physiological, environmental, sleep, metabolic, and physical activity parameters, alongside open-ended textual diaries provided by the participants. Our results demonstrate that the proposed model achieves predictive accuracy of 82.50% for positive affect and 82.76% for negative affect, a full week in advance. The effectiveness of our model is further elevated by its explainability.

We provide the largest compiled publicly available dictionaries of first, middle, and last names for the purpose of imputing race and ethnicity using, for example, Bayesian Improved Surname Geocoding (BISG). The dictionaries are based on the voter files of six Southern states that collect self-reported racial data upon voter registration. Our data cover a much larger scope of names than any comparable dataset, containing roughly one million first names, 1.1 million middle names, and 1.4 million surnames. Individuals are categorized into five mutually exclusive racial and ethnic groups -- White, Black, Hispanic, Asian, and Other -- and racial/ethnic counts by name are provided for every name in each dictionary. Counts can then be normalized row-wise or column-wise to obtain conditional probabilities of race given name or name given race. These conditional probabilities can then be deployed for imputation in a data analytic task for which ground truth racial and ethnic data is not available.

Personality traits have long been studied as predictors of human behavior. Recent advances in Large Language Models (LLMs) suggest similar patterns may emerge in artificial systems, with advanced LLMs displaying consistent behavioral tendencies resembling human traits like agreeableness and self-regulation. Understanding these patterns is crucial, yet prior work primarily relied on simplified self-reports and heuristic prompting, with little behavioral validation. In this study, we systematically characterize LLM personality across three dimensions: (1) the dynamic emergence and evolution of trait profiles throughout training stages; (2) the predictive validity of self-reported traits in behavioral tasks; and (3) the impact of targeted interventions, such as persona injection, on both self-reports and behavior. Our findings reveal that instructional alignment (e.g., RLHF, instruction tuning) significantly stabilizes trait expression and strengthens trait correlations in ways that mirror human data. However, these self-reported traits do not reliably predict behavior, and observed associations often diverge from human patterns. While persona injection successfully steers self-reports in the intended direction, it exerts little or inconsistent effect on actual behavior. By distinguishing surface-level trait expression from behavioral consistency, our findings challenge assumptions about LLM personality and underscore the need for deeper evaluation in alignment and interpretability.

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present opportunities to enhance generative design to directly optimize expensive high-fidelity oracles and provide actionable insights to domain experts. Here, we propose Beam Enumeration to exhaustively enumerate the most probable sub-sequences from language-based molecular generative models and show that molecular substructures can be extracted. When coupled with reinforcement learning, extracted substructures become meaningful, providing a source of explainability and improving sample efficiency through self-conditioned generation. Beam Enumeration is generally applicable to any language-based molecular generative model and notably further improves the performance of the recently reported Augmented Memory algorithm, which achieved the new state-of-the-art on the Practical Molecular Optimization benchmark for sample efficiency. The combined algorithm generates more high reward molecules and faster, given a fixed oracle budget. Beam Enumeration shows that improvements to explainability and sample efficiency for molecular design can be made synergistic.

In this reproduction study, we revisit recent claims that self-attention implements kernel principal component analysis (KPCA) (Teo et al., 2024), positing that (i) value vectors V capture the eigenvectors of the Gram matrix of the keys, and (ii) that self-attention projects queries onto the principal component axes of the key matrix K in a feature space. Our analysis reveals three critical inconsistencies: (1) No alignment exists between learned self-attention value vectors and what is proposed in the KPCA perspective, with average similarity metrics (optimal cosine similarity leq 0.32, linear CKA (Centered Kernel Alignment) leq 0.11, kernel CKA leq 0.32) indicating negligible correspondence; (2) Reported decreases in reconstruction loss J_proj, arguably justifying the claim that the self-attention minimizes the projection error of KPCA, are misinterpreted, as the quantities involved differ by orders of magnitude (sim!10^3); (3) Gram matrix eigenvalue statistics, introduced to justify that V captures the eigenvector of the gram matrix, are irreproducible without undocumented implementation-specific adjustments. Across 10 transformer architectures, we conclude that the KPCA interpretation of self-attention lacks empirical support.