Predicting from Strings: Language Model Embeddings for Bayesian Optimization

Bayesian Optimization is ubiquitous in the field of experimental design and blackbox optimization for improving search efficiency, but has been traditionally restricted to regression models which are only applicable to fixed search spaces and tabular input features. We propose Embed-then-Regress, a paradigm for applying in-context regression over string inputs, through the use of string embedding capabilities of pretrained language models. By expressing all inputs as strings, we are able to perform general-purpose regression for Bayesian Optimization over various domains including synthetic, combinatorial, and hyperparameter optimization, obtaining comparable results to state-of-the-art Gaussian Process-based algorithms. Code can be found at https://github.com/google-research/optformer/tree/main/optformer/embed_then_regress.

NeuroMax: Enhancing Neural Topic Modeling via Maximizing Mutual Information and Group Topic Regularization

Recent advances in neural topic models have concentrated on two primary directions: the integration of the inference network (encoder) with a pre-trained language model (PLM) and the modeling of the relationship between words and topics in the generative model (decoder). However, the use of large PLMs significantly increases inference costs, making them less practical for situations requiring low inference times. Furthermore, it is crucial to simultaneously model the relationships between topics and words as well as the interrelationships among topics themselves. In this work, we propose a novel framework called NeuroMax (Neural Topic Model with Maximizing Mutual Information with Pretrained Language Model and Group Topic Regularization) to address these challenges. NeuroMax maximizes the mutual information between the topic representation obtained from the encoder in neural topic models and the representation derived from the PLM. Additionally, NeuroMax employs optimal transport to learn the relationships between topics by analyzing how information is transported among them. Experimental results indicate that NeuroMax reduces inference time, generates more coherent topics and topic groups, and produces more representative document embeddings, thereby enhancing performance on downstream tasks.

ClimDetect: A Benchmark Dataset for Climate Change Detection and Attribution

Detecting and attributing temperature increases due to climate change is crucial for understanding global warming and guiding adaptation strategies. The complexity of distinguishing human-induced climate signals from natural variability has challenged traditional detection and attribution (D&A) approaches, which seek to identify specific "fingerprints" in climate response variables. Deep learning offers potential for discerning these complex patterns in expansive spatial datasets. However, lack of standard protocols has hindered consistent comparisons across studies. We introduce ClimDetect, a standardized dataset of over 816k daily climate snapshots, designed to enhance model accuracy in identifying climate change signals. ClimDetect integrates various input and target variables used in past research, ensuring comparability and consistency. We also explore the application of vision transformers (ViT) to climate data, a novel and modernizing approach in this context. Our open-access data and code serve as a benchmark for advancing climate science through improved model evaluations. ClimDetect is publicly accessible via Huggingface dataet respository at: https://huggingface.co/datasets/ClimDetect/ClimDetect.

LICO: Large Language Models for In-Context Molecular Optimization

Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large Language Models (LLMs), with their strong pattern-matching capabilities via pretraining on vast amounts of data, stand out as a potential candidate for surrogate modeling. However, directly prompting a pretrained language model to produce predictions is not feasible in many scientific domains due to the scarcity of domain-specific data in the pretraining corpora and the challenges of articulating complex problems in natural language. In this work, we introduce LICO, a general-purpose model that extends arbitrary base LLMs for black-box optimization, with a particular application to the molecular domain. To achieve this, we equip the language model with a separate embedding layer and prediction layer, and train the model to perform in-context predictions on a diverse set of functions defined over the domain. Once trained, LICO can generalize to unseen molecule properties simply via in-context prompting. LICO achieves state-of-the-art performance on PMO, a challenging molecular optimization benchmark comprising over 20 objective functions.

Probing the Decision Boundaries of In-context Learning in Large Language Models

In-context learning is a key paradigm in large language models (LLMs) that enables them to generalize to new tasks and domains by simply prompting these models with a few exemplars without explicit parameter updates. Many attempts have been made to understand in-context learning in LLMs as a function of model scale, pretraining data, and other factors. In this work, we propose a new mechanism to probe and understand in-context learning from the lens of decision boundaries for in-context binary classification. Decision boundaries are straightforward to visualize and provide important information about the qualitative behavior of the inductive biases of standard classifiers. To our surprise, we find that the decision boundaries learned by current LLMs in simple binary classification tasks are often irregular and non-smooth, regardless of linear separability in the underlying task. This paper investigates the factors influencing these decision boundaries and explores methods to enhance their generalizability. We assess various approaches, including training-free and fine-tuning methods for LLMs, the impact of model architecture, and the effectiveness of active prompting techniques for smoothing decision boundaries in a data-efficient manner. Our findings provide a deeper understanding of in-context learning dynamics and offer practical improvements for enhancing robustness and generalizability of in-context learning.

Rank-Preference Consistency as the Appropriate Metric for Recommender Systems

In this paper we argue that conventional unitary-invariant measures of recommender system (RS) performance based on measuring differences between predicted ratings and actual user ratings fail to assess fundamental RS properties. More specifically, posing the optimization problem as one of predicting exact user ratings provides only an indirect suboptimal approximation for what RS applications typically need, which is an ability to accurately predict user preferences. We argue that scalar measures such as RMSE and MAE with respect to differences between actual and predicted ratings are only proxies for measuring RS ability to accurately estimate user preferences. We propose what we consider to be a measure that is more fundamentally appropriate for assessing RS performance, rank-preference consistency, which simply counts the number of prediction pairs that are inconsistent with the user's expressed product preferences. For example, if an RS predicts the user will prefer product A over product B, but the user's withheld ratings indicate s/he prefers product B over A, then rank-preference consistency has been violated. Our test results conclusively demonstrate that methods tailored to optimize arbitrary measures such as RMSE are not generally effective at accurately predicting user preferences. Thus, we conclude that conventional methods used for assessing RS performance are arbitrary and misleading.

ChaosBench: A Multi-Channel, Physics-Based Benchmark for Subseasonal-to-Seasonal Climate Prediction

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

A Study on Social Robot Behavior in Group Conversation

Recently, research in human-robot interaction began to consider a robot's influence at the group level. Despite the recent growth in research investigating the effects of robots within groups of people, our overall understanding of what happens when robots are placed within groups or teams of people is still limited. This paper investigates several key problems for social robots that manage conversations in a group setting, where the number of participants is more than two. In a group setting, the conversation dynamics are a lot more complicated than the conventional one-to-one conversation, thus, there are more challenges need to be solved.

Scaling transformer neural networks for skillful and reliable medium-range weather forecasting

Weather forecasting is a fundamental problem for anticipating and mitigating the impacts of climate change. Recently, data-driven approaches for weather forecasting based on deep learning have shown great promise, achieving accuracies that are competitive with operational systems. However, those methods often employ complex, customized architectures without sufficient ablation analysis, making it difficult to understand what truly contributes to their success. Here we introduce Stormer, a simple transformer model that achieves state-of-the-art performance on weather forecasting with minimal changes to the standard transformer backbone. We identify the key components of Stormer through careful empirical analyses, including weather-specific embedding, randomized dynamics forecast, and pressure-weighted loss. At the core of Stormer is a randomized forecasting objective that trains the model to forecast the weather dynamics over varying time intervals. During inference, this allows us to produce multiple forecasts for a target lead time and combine them to obtain better forecast accuracy. On WeatherBench 2, Stormer performs competitively at short to medium-range forecasts and outperforms current methods beyond 7 days, while requiring orders-of-magnitude less training data and compute. Additionally, we demonstrate Stormer's favorable scaling properties, showing consistent improvements in forecast accuracy with increases in model size and training tokens. Code and checkpoints will be made publicly available.

ExPT: Synthetic Pretraining for Few-Shot Experimental Design

Experimental design is a fundamental problem in many science and engineering fields. In this problem, sample efficiency is crucial due to the time, money, and safety costs of real-world design evaluations. Existing approaches either rely on active data collection or access to large, labeled datasets of past experiments, making them impractical in many real-world scenarios. In this work, we address the more challenging yet realistic setting of few-shot experimental design, where only a few labeled data points of input designs and their corresponding values are available. We approach this problem as a conditional generation task, where a model conditions on a few labeled examples and the desired output to generate an optimal input design. To this end, we introduce Experiment Pretrained Transformers (ExPT), a foundation model for few-shot experimental design that employs a novel combination of synthetic pretraining with in-context learning. In ExPT, we only assume knowledge of a finite collection of unlabelled data points from the input domain and pretrain a transformer neural network to optimize diverse synthetic functions defined over this domain. Unsupervised pretraining allows ExPT to adapt to any design task at test time in an in-context fashion by conditioning on a few labeled data points from the target task and generating the candidate optima. We evaluate ExPT on few-shot experimental design in challenging domains and demonstrate its superior generality and performance compared to existing methods. The source code is available at https://github.com/tung-nd/ExPT.git.