Do-PFN: In-Context Learning for Causal Effect Estimation

Estimation of causal effects is critical to a range of scientific disciplines. Existing methods for this task either require interventional data, knowledge about the ground truth causal graph, or rely on assumptions such as unconfoundedness, restricting their applicability in real-world settings. In the domain of tabular machine learning, Prior-data fitted networks (PFNs) have achieved state-of-the-art predictive performance, having been pre-trained on synthetic data to solve tabular prediction problems via in-context learning. To assess whether this can be transferred to the harder problem of causal effect estimation, we pre-train PFNs on synthetic data drawn from a wide variety of causal structures, including interventions, to predict interventional outcomes given observational data. Through extensive experiments on synthetic case studies, we show that our approach allows for the accurate estimation of causal effects without knowledge of the underlying causal graph. We also perform ablation studies that elucidate Do-PFN's scalability and robustness across datasets with a variety of causal characteristics.

Counterfactual reasoning: an analysis of in-context emergence

Large-scale neural language models (LMs) exhibit remarkable performance in in-context learning: the ability to learn and reason the input context on the fly without parameter update. This work studies in-context counterfactual reasoning in language models, that is, to predict the consequences of changes under hypothetical scenarios. We focus on studying a well-defined synthetic setup: a linear regression task that requires noise abduction, where accurate prediction is based on inferring and copying the contextual noise from factual observations. We show that language models are capable of counterfactual reasoning in this controlled setup and provide insights that counterfactual reasoning for a broad class of functions can be reduced to a transformation on in-context observations; we find self-attention, model depth, and data diversity in pre-training drive performance in Transformers. More interestingly, our findings extend beyond regression tasks and show that Transformers can perform noise abduction on sequential data, providing preliminary evidence on the potential for counterfactual story generation. Our code is available under https://github.com/moXmiller/counterfactual-reasoning.git .

Decision Flow Policy Optimization

In recent years, generative models have shown remarkable capabilities across diverse fields, including images, videos, language, and decision-making. By applying powerful generative models such as flow-based models to reinforcement learning, we can effectively model complex multi-modal action distributions and achieve superior robotic control in continuous action spaces, surpassing the limitations of single-modal action distributions with traditional Gaussian-based policies. Previous methods usually adopt the generative models as behavior models to fit state-conditioned action distributions from datasets, with policy optimization conducted separately through additional policies using value-based sample weighting or gradient-based updates. However, this separation prevents the simultaneous optimization of multi-modal distribution fitting and policy improvement, ultimately hindering the training of models and degrading the performance. To address this issue, we propose Decision Flow, a unified framework that integrates multi-modal action distribution modeling and policy optimization. Specifically, our method formulates the action generation procedure of flow-based models as a flow decision-making process, where each action generation step corresponds to one flow decision. Consequently, our method seamlessly optimizes the flow policy while capturing multi-modal action distributions. We provide rigorous proofs of Decision Flow and validate the effectiveness through extensive experiments across dozens of offline RL environments. Compared with established offline RL baselines, the results demonstrate that our method achieves or matches the SOTA performance.

Optimizing Case-Based Reasoning System for Functional Test Script Generation with Large Language Models

In this work, we explore the potential of large language models (LLMs) for generating functional test scripts, which necessitates understanding the dynamically evolving code structure of the target software. To achieve this, we propose a case-based reasoning (CBR) system utilizing a 4R cycle (i.e., retrieve, reuse, revise, and retain), which maintains and leverages a case bank of test intent descriptions and corresponding test scripts to facilitate LLMs for test script generation. To improve user experience further, we introduce Re4, an optimization method for the CBR system, comprising reranking-based retrieval finetuning and reinforced reuse finetuning. Specifically, we first identify positive examples with high semantic and script similarity, providing reliable pseudo-labels for finetuning the retriever model without costly labeling. Then, we apply supervised finetuning, followed by a reinforcement learning finetuning stage, to align LLMs with our production scenarios, ensuring the faithful reuse of retrieved cases. Extensive experimental results on two product development units from Huawei Datacom demonstrate the superiority of the proposed CBR+Re4. Notably, we also show that the proposed Re4 method can help alleviate the repetitive generation issues with LLMs.

M$^{3}$-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery

This paper introduces M$^{3}$-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M$^{3}$-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M$^{3}$-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M$^{3}$-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M$^{3}$-20M in supporting AI-driven drug design and discovery. The dataset is available at \url{https://github.com/bz99bz/M-3}.

Identifiable Exchangeable Mechanisms for Causal Structure and Representation Learning

Identifying latent representations or causal structures is important for good generalization and downstream task performance. However, both fields have been developed rather independently. We observe that several methods in both representation and causal structure learning rely on the same data-generating process (DGP), namely, exchangeable but not i.i.d. (independent and identically distributed) data. We provide a unified framework, termed Identifiable Exchangeable Mechanisms (IEM), for representation and structure learning under the lens of exchangeability. IEM provides new insights that let us relax the necessary conditions for causal structure identification in exchangeable non--i.i.d. data. We also demonstrate the existence of a duality condition in identifiable representation learning, leading to new identifiability results. We hope this work will pave the way for further research in causal representation learning.

Do Finetti: On Causal Effects for Exchangeable Data

We study causal effect estimation in a setting where the data are not i.i.d. (independent and identically distributed). We focus on exchangeable data satisfying an assumption of independent causal mechanisms. Traditional causal effect estimation frameworks, e.g., relying on structural causal models and do-calculus, are typically limited to i.i.d. data and do not extend to more general exchangeable generative processes, which naturally arise in multi-environment data. To address this gap, we develop a generalized framework for exchangeable data and introduce a truncated factorization formula that facilitates both the identification and estimation of causal effects in our setting. To illustrate potential applications, we introduce a causal P\'olya urn model and demonstrate how intervention propagates effects in exchangeable data settings. Finally, we develop an algorithm that performs simultaneous causal discovery and effect estimation given multi-environment data.

Learning Beyond Pattern Matching? Assaying Mathematical Understanding in LLMs

We are beginning to see progress in language model assisted scientific discovery. Motivated by the use of LLMs as a general scientific assistant, this paper assesses the domain knowledge of LLMs through its understanding of different mathematical skills required to solve problems. In particular, we look at not just what the pre-trained model already knows, but how it learned to learn from information during in-context learning or instruction-tuning through exploiting the complex knowledge structure within mathematics. Motivated by the Neural Tangent Kernel (NTK), we propose \textit{NTKEval} to assess changes in LLM's probability distribution via training on different kinds of math data. Our systematic analysis finds evidence of domain understanding during in-context learning. By contrast, certain instruction-tuning leads to similar performance changes irrespective of training on different data, suggesting a lack of domain understanding across different skills.

Metacognitive Capabilities of LLMs: An Exploration in Mathematical Problem Solving

Metacognitive knowledge refers to humans' intuitive knowledge of their own thinking and reasoning processes. Today's best LLMs clearly possess some reasoning processes. The paper gives evidence that they also have metacognitive knowledge, including ability to name skills and procedures to apply given a task. We explore this primarily in context of math reasoning, developing a prompt-guided interaction procedure to get a powerful LLM to assign sensible skill labels to math questions, followed by having it perform semantic clustering to obtain coarser families of skill labels. These coarse skill labels look interpretable to humans. To validate that these skill labels are meaningful and relevant to the LLM's reasoning processes we perform the following experiments. (a) We ask GPT-4 to assign skill labels to training questions in math datasets GSM8K and MATH. (b) When using an LLM to solve the test questions, we present it with the full list of skill labels and ask it to identify the skill needed. Then it is presented with randomly selected exemplar solved questions associated with that skill label. This improves accuracy on GSM8k and MATH for several strong LLMs, including code-assisted models. The methodology presented is domain-agnostic, even though this article applies it to math problems.

DS-Agent: Automated Data Science by Empowering Large Language Models with Case-Based Reasoning

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models. Despite their widespread success, existing LLM agents are hindered by generating unreasonable experiment plans within this scenario. To this end, we present DS-Agent, a novel automatic framework that harnesses LLM agent and case-based reasoning (CBR). In the development stage, DS-Agent follows the CBR framework to structure an automatic iteration pipeline, which can flexibly capitalize on the expert knowledge from Kaggle, and facilitate consistent performance improvement through the feedback mechanism. Moreover, DS-Agent implements a low-resource deployment stage with a simplified CBR paradigm to adapt past successful solutions from the development stage for direct code generation, significantly reducing the demand on foundational capabilities of LLMs. Empirically, DS-Agent with GPT-4 achieves an unprecedented 100% success rate in the development stage, while attaining 36% improvement on average one pass rate across alternative LLMs in the deployment stage. In both stages, DS-Agent achieves the best rank in performance, costing \$1.60 and \$0.13 per run with GPT-4, respectively. Our code is open-sourced at https://github.com/guosyjlu/DS-Agent.