Ordinal Preference Optimization: Aligning Human Preferences via NDCG

Aligning Large Language Models (LLMs) with diverse human preferences is a pivotal technique for controlling model behaviors and enhancing generation quality. Reinforcement Learning from Human Feedback (RLHF), Direct Preference Optimization (DPO), and their variants optimize language models by pairwise comparisons. However, when multiple responses are available, these approaches fall short of leveraging the extensive information in the ranking given by the reward models or human feedback. In this work, we propose a novel listwise approach named Ordinal Preference Optimization (OPO), which employs the Normalized Discounted Cumulative Gain (NDCG), a widely-used ranking metric, to better utilize relative proximity within ordinal multiple responses. We develop an end-to-end preference optimization algorithm by approximating NDCG with a differentiable surrogate loss. This approach builds a connection between ranking models in information retrieval and the alignment problem. In aligning multi-response datasets assigned with ordinal rewards, OPO outperforms existing pairwise and listwise approaches on evaluation sets and general benchmarks like AlpacaEval. Moreover, we demonstrate that increasing the pool of negative samples can enhance model performance by reducing the adverse effects of trivial negatives.

Brain-Cognition Fingerprinting via Graph-GCCA with Contrastive Learning

Many longitudinal neuroimaging studies aim to improve the understanding of brain aging and diseases by studying the dynamic interactions between brain function and cognition. Doing so requires accurate encoding of their multidimensional relationship while accounting for individual variability over time. For this purpose, we propose an unsupervised learning model (called \underline{\textbf{Co}}ntrastive Learning-based \underline{\textbf{Gra}}ph Generalized \underline{\textbf{Ca}}nonical Correlation Analysis (CoGraCa)) that encodes their relationship via Graph Attention Networks and generalized Canonical Correlational Analysis. To create brain-cognition fingerprints reflecting unique neural and cognitive phenotype of each person, the model also relies on individualized and multimodal contrastive learning. We apply CoGraCa to longitudinal dataset of healthy individuals consisting of resting-state functional MRI and cognitive measures acquired at multiple visits for each participant. The generated fingerprints effectively capture significant individual differences and outperform current single-modal and CCA-based multimodal models in identifying sex and age. More importantly, our encoding provides interpretable interactions between those two modalities.

PharmaGPT: Domain-Specific Large Language Models for Bio-Pharmaceutical and Chemistry

Large language models (LLMs) have revolutionized Natural Language Processing (NLP) by by minimizing the need for complex feature engineering. However, the application of LLMs in specialized domains like biopharmaceuticals and chemistry remains largely unexplored. These fields are characterized by intricate terminologies, specialized knowledge, and a high demand for precision areas where general purpose LLMs often fall short. In this study, we introduce PharmGPT, a suite of multilingual LLMs with 13 billion and 70 billion parameters, specifically trained on a comprehensive corpus of hundreds of billions of tokens tailored to the Bio-Pharmaceutical and Chemical sectors. Our evaluation shows that PharmGPT matches or surpasses existing general models on key benchmarks, such as NAPLEX, demonstrating its exceptional capability in domain-specific tasks. This advancement establishes a new benchmark for LLMs in the Bio-Pharmaceutical and Chemical fields, addressing the existing gap in specialized language modeling. Furthermore, this suggests a promising path for enhanced research and development in these specialized areas, paving the way for more precise and effective applications of NLP in specialized domains.

MMedAgent: Learning to Use Medical Tools with Multi-modal Agent

Multi-Modal Large Language Models (MLLMs), despite being successful, exhibit limited generality and often fall short when compared to specialized models. Recently, LLM-based agents have been developed to address these challenges by selecting appropriate specialized models as tools based on user inputs. However, such advancements have not been extensively explored within the medical domain. To bridge this gap, this paper introduces the first agent explicitly designed for the medical field, named \textbf{M}ulti-modal \textbf{Med}ical \textbf{Agent} (MMedAgent). We curate an instruction-tuning dataset comprising six medical tools solving seven tasks, enabling the agent to choose the most suitable tools for a given task. Comprehensive experiments demonstrate that MMedAgent achieves superior performance across a variety of medical tasks compared to state-of-the-art open-source methods and even the closed-source model, GPT-4o. Furthermore, MMedAgent exhibits efficiency in updating and integrating new medical tools.

Accuracy on the wrong line: On the pitfalls of noisy data for out-of-distribution generalisation

"Accuracy-on-the-line" is a widely observed phenomenon in machine learning, where a model's accuracy on in-distribution (ID) and out-of-distribution (OOD) data is positively correlated across different hyperparameters and data configurations. But when does this useful relationship break down? In this work, we explore its robustness. The key observation is that noisy data and the presence of nuisance features can be sufficient to shatter the Accuracy-on-the-line phenomenon. In these cases, ID and OOD accuracy can become negatively correlated, leading to "Accuracy-on-the-wrong-line". This phenomenon can also occur in the presence of spurious (shortcut) features, which tend to overshadow the more complex signal (core, non-spurious) features, resulting in a large nuisance feature space. Moreover, scaling to larger datasets does not mitigate this undesirable behavior and may even exacerbate it. We formally prove a lower bound on Out-of-distribution (OOD) error in a linear classification model, characterizing the conditions on the noise and nuisance features for a large OOD error. We finally demonstrate this phenomenon across both synthetic and real datasets with noisy data and nuisance features.

PharmGPT: Domain-Specific Large Language Models for Bio-Pharmaceutical and Chemistry

Large language models (LLMs) have revolutionized Natural Language Processing (NLP) by by minimizing the need for complex feature engineering. However, the application of LLMs in specialized domains like biopharmaceuticals and chemistry remains largely unexplored. These fields are characterized by intricate terminologies, specialized knowledge, and a high demand for precision areas where general purpose LLMs often fall short. In this study, we introduce PharmGPT, a suite of multilingual LLMs with 13 billion and 70 billion parameters, specifically trained on a comprehensive corpus of hundreds of billions of tokens tailored to the Bio-Pharmaceutical and Chemical sectors. Our evaluation shows that PharmGPT matches or surpasses existing general models on key benchmarks, such as NAPLEX, demonstrating its exceptional capability in domain-specific tasks. This advancement establishes a new benchmark for LLMs in the Bio-Pharmaceutical and Chemical fields, addressing the existing gap in specialized language modeling. Furthermore, this suggests a promising path for enhanced research and development in these specialized areas, paving the way for more precise and effective applications of NLP in specialized domains.

Identifying Nonstationary Causal Structures with High-Order Markov Switching Models

Causal discovery in time series is a rapidly evolving field with a wide variety of applications in other areas such as climate science and neuroscience. Traditional approaches assume a stationary causal graph, which can be adapted to nonstationary time series with time-dependent effects or heterogeneous noise. In this work we address nonstationarity via regime-dependent causal structures. We first establish identifiability for high-order Markov Switching Models, which provide the foundations for identifiable regime-dependent causal discovery. Our empirical studies demonstrate the scalability of our proposed approach for high-order regime-dependent structure estimation, and we illustrate its applicability on brain activity data.

LLMs Are Prone to Fallacies in Causal Inference

Recent work shows that causal facts can be effectively extracted from LLMs through prompting, facilitating the creation of causal graphs for causal inference tasks. However, it is unclear if this success is limited to explicitly-mentioned causal facts in the pretraining data which the model can memorize. Thus, this work investigates: Can LLMs infer causal relations from other relational data in text? To disentangle the role of memorized causal facts vs inferred causal relations, we finetune LLMs on synthetic data containing temporal, spatial and counterfactual relations, and measure whether the LLM can then infer causal relations. We find that: (a) LLMs are susceptible to inferring causal relations from the order of two entity mentions in text (e.g. X mentioned before Y implies X causes Y); (b) if the order is randomized, LLMs still suffer from the post hoc fallacy, i.e. X occurs before Y (temporal relation) implies X causes Y. We also find that while LLMs can correctly deduce the absence of causal relations from temporal and spatial relations, they have difficulty inferring causal relations from counterfactuals, questioning their understanding of causality.

How In-Context Learning Emerges from Training on Unstructured Data: On the Role of Co-Occurrence, Positional Information, and Noise Structures

Large language models (LLMs) like transformers have impressive in-context learning (ICL) capabilities; they can generate predictions for new queries based on input-output sequences in prompts without parameter updates. While many theories have attempted to explain ICL, they often focus on structured training data similar to ICL tasks, such as regression. In practice, however, these models are trained in an unsupervised manner on unstructured text data, which bears little resemblance to ICL tasks. To this end, we investigate how ICL emerges from unsupervised training on unstructured data. The key observation is that ICL can arise simply by modeling co-occurrence information using classical language models like continuous bag of words (CBOW), which we theoretically prove and empirically validate. Furthermore, we establish the necessity of positional information and noise structure to generalize ICL to unseen data. Finally, we present instances where ICL fails and provide theoretical explanations; they suggest that the ICL ability of LLMs to identify certain tasks can be sensitive to the structure of the training data.

Addressing Discretization-Induced Bias in Demographic Prediction

Racial and other demographic imputation is necessary for many applications, especially in auditing disparities and outreach targeting in political campaigns. The canonical approach is to construct continuous predictions -- e.g., based on name and geography -- and then to $\textit{discretize}$ the predictions by selecting the most likely class (argmax). We study how this practice produces $\textit{discretization bias}$. In particular, we show that argmax labeling, as used by a prominent commercial voter file vendor to impute race/ethnicity, results in a substantial under-count of African-American voters, e.g., by 28.2% points in North Carolina. This bias can have substantial implications in downstream tasks that use such labels. We then introduce a $\textit{joint optimization}$ approach -- and a tractable $\textit{data-driven thresholding}$ heuristic -- that can eliminate this bias, with negligible individual-level accuracy loss. Finally, we theoretically analyze discretization bias, show that calibrated continuous models are insufficient to eliminate it, and that an approach such as ours is necessary. Broadly, we warn researchers and practitioners against discretizing continuous demographic predictions without considering downstream consequences.