Chain-of-Thoughts for Molecular Understanding

The adaptation of large language models (LLMs) to chemistry has shown promising performance in molecular understanding tasks, such as generating a text description from a molecule. However, proper reasoning based on molecular structural information remains a significant challenge, e.g., even advanced LLMs such as GPT-4o struggle to identify functional groups which are crucial for inferring the molecular property of interest. To address this limitation, we propose StructCoT, a structure-aware chain-of-thought (CoT) that enhances LLMs' understanding of molecular structures by explicitly injecting the key structural features of molecules. Moreover, we introduce two fine-tuning frameworks for adapting the existing LLMs to use our StructCoT. Our experiments demonstrate that incorporating StructCoT with our fine-tuning frameworks leads to consistent improvements in both molecular understanding tasks.

Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity

Recent advancements in large language models (LLMs) have demonstrated impressive performance in generating molecular structures as drug candidates, which offers significant potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug discovery: proposing a diverse set of molecules. This diversity is essential for improving the chances of finding a viable drug, as it provides alternative molecules that may succeed where others fail in wet-lab or clinical validations. Despite such a need for diversity, the LLMs often output structurally similar molecules from a given prompt. While decoding schemes like beam search may enhance textual diversity, this often does not align with molecular structural diversity. In response, we propose a new method for fine-tuning molecular generative LLMs to autoregressively generate a set of structurally diverse molecules, where each molecule is generated by conditioning on the previously generated molecules. Our approach consists of two stages: (1) supervised fine-tuning to adapt LLMs to autoregressively generate molecules in a sequence and (2) reinforcement learning to maximize structural diversity within the generated molecules. Our experiments show that (1) our fine-tuning approach enables the LLMs to better discover diverse molecules compared to existing decoding schemes and (2) our fine-tuned model outperforms other representative LLMs in generating diverse molecules, including the ones fine-tuned on chemical domains.

Tabular Transfer Learning via Prompting LLMs

Learning with a limited number of labeled data is a central problem in real-world applications of machine learning, as it is often expensive to obtain annotations. To deal with the scarcity of labeled data, transfer learning is a conventional approach; it suggests to learn a transferable knowledge by training a neural network from multiple other sources. In this paper, we investigate transfer learning of tabular tasks, which has been less studied and successful in the literature, compared to other domains, e.g., vision and language. This is because tables are inherently heterogeneous, i.e., they contain different columns and feature spaces, making transfer learning difficult. On the other hand, recent advances in natural language processing suggest that the label scarcity issue can be mitigated by utilizing in-context learning capability of large language models (LLMs). Inspired by this and the fact that LLMs can also process tables within a unified language space, we ask whether LLMs can be effective for tabular transfer learning, in particular, under the scenarios where the source and target datasets are of different format. As a positive answer, we propose a novel tabular transfer learning framework, coined Prompt to Transfer (P2T), that utilizes unlabeled (or heterogeneous) source data with LLMs. Specifically, P2T identifies a column feature in a source dataset that is strongly correlated with a target task feature to create examples relevant to the target task, thus creating pseudo-demonstrations for prompts. Experimental results demonstrate that P2T outperforms previous methods on various tabular learning benchmarks, showing good promise for the important, yet underexplored tabular transfer learning problem. Code is available at https://github.com/jaehyun513/P2T.

DEF-oriCORN: efficient 3D scene understanding for robust language-directed manipulation without demonstrations

We present DEF-oriCORN, a framework for language-directed manipulation tasks. By leveraging a novel object-based scene representation and diffusion-model-based state estimation algorithm, our framework enables efficient and robust manipulation planning in response to verbal commands, even in tightly packed environments with sparse camera views without any demonstrations. Unlike traditional representations, our representation affords efficient collision checking and language grounding. Compared to state-of-the-art baselines, our framework achieves superior estimation and motion planning performance from sparse RGB images and zero-shot generalizes to real-world scenarios with diverse materials, including transparent and reflective objects, despite being trained exclusively in simulation. Our code for data generation, training, inference, and pre-trained weights are publicly available at: https://sites.google.com/view/def-oricorn/home.

Few-shot Personalization of LLMs with Mis-aligned Responses

As the diversity of users increases, the capability of providing personalized responses by large language models (LLMs) has become increasingly important. Existing approaches have only limited successes in LLM personalization, due to the absence of personalized learning or the reliance on shared personal data. This paper proposes a new approach for a few-shot personalization of LLMs with their mis-aligned responses (Fermi). Our key idea is to learn a set of personalized prompts for each user by progressively improving the prompts using LLMs, based on user profile (e.g., demographic information) and a few examples of previous opinions. During an iterative process of prompt improvement, we incorporate the contexts of mis-aligned responses by LLMs, which are especially crucial for the effective personalization of LLMs. In addition, we develop an effective inference method to further leverage the context of the test query and the personalized prompts. Our experimental results demonstrate that Fermi significantly improves performance across various benchmarks, compared to the best-performing baselines.

Learning to Correct for QA Reasoning with Black-box LLMs

An open challenge in recent machine learning is about how to improve the reasoning capability of large language models (LLMs) in a black-box setting, i.e., without access to detailed information such as output token probabilities. Existing approaches either rely on accessibility (which is often unrealistic) or involve significantly increased train- and inference-time costs. This paper addresses those limitations or shortcomings by proposing a novel approach, namely CoBB (Correct for improving QA reasoning of Black-Box LLMs). It uses a trained adaptation model to perform a seq2seq mapping from the often-imperfect reasonings of the original black-box LLM to the correct or improved reasonings. Specifically, the adaptation model is initialized with a relatively small open-source LLM and adapted over a collection of sub-sampled training pairs. To select the representative pairs of correct and incorrect reasonings, we formulated the dataset construction as an optimization problem that minimizes the statistical divergence between the sampled subset and the entire collection, and solved it via a genetic algorithm. We then train the adaptation model over the sampled pairs by contrasting the likelihoods of correct and incorrect reasonings. Our experimental results demonstrate that CoBB significantly improves reasoning accuracy across various QA benchmarks, compared to the best-performing adaptation baselines.

Optimized Feature Generation for Tabular Data via LLMs with Decision Tree Reasoning

Learning effective representations from raw data is crucial for the success of deep learning methods. However, in the tabular domain, practitioners often prefer augmenting raw column features over using learned representations, as conventional tree-based algorithms frequently outperform competing approaches. As a result, feature engineering methods that automatically generate candidate features have been widely used. While these approaches are often effective, there remains ambiguity in defining the space over which to search for candidate features. Moreover, they often rely solely on validation scores to select good features, neglecting valuable feedback from past experiments that could inform the planning of future experiments. To address the shortcomings, we propose a new tabular learning framework based on large language models (LLMs), coined Optimizing Column feature generator with decision Tree reasoning (OCTree). Our key idea is to leverage LLMs' reasoning capabilities to find good feature generation rules without manually specifying the search space and provide language-based reasoning information highlighting past experiments as feedback for iterative rule improvements. Here, we choose a decision tree as reasoning as it can be interpreted in natural language, effectively conveying knowledge of past experiments (i.e., the prediction models trained with the generated features) to the LLM. Our empirical results demonstrate that this simple framework consistently enhances the performance of various prediction models across diverse tabular benchmarks, outperforming competing automatic feature engineering methods.

Aligning Large Language Models with Self-generated Preference Data

Aligning large language models (LLMs) with human preferences becomes a key component to obtaining state-of-the-art performance, but it yields a huge cost to construct a large human-annotated preference dataset. To tackle this problem, we propose a new framework that boosts the alignment of LLMs through Self-generated Preference data (Selfie) using only a very small amount of human-annotated preference data. Our key idea is leveraging the human prior knowledge within the small (seed) data and progressively improving the alignment of LLM, by iteratively generating the responses and learning from them with the self-annotated preference data. To be specific, we propose to derive the preference label from the logits of LLM to explicitly extract the model's inherent preference. Compared to the previous approaches using external reward models or implicit in-context learning, we observe that the proposed approach is significantly more effective. In addition, we introduce a noise-aware preference learning algorithm to mitigate the risk of low quality within generated preference data. Our experimental results demonstrate that the proposed framework significantly boosts the alignment of LLMs. For example, we achieve superior alignment performance on AlpacaEval 2.0 with only 3.3\% of the ground-truth preference labels in the Ultrafeedback data compared to the cases using the entire data or state-of-the-art baselines.

SuRe: Summarizing Retrievals using Answer Candidates for Open-domain QA of LLMs

Large language models (LLMs) have made significant advancements in various natural language processing tasks, including question answering (QA) tasks. While incorporating new information with the retrieval of relevant passages is a promising way to improve QA with LLMs, the existing methods often require additional fine-tuning which becomes infeasible with recent LLMs. Augmenting retrieved passages via prompting has the potential to address this limitation, but this direction has been limitedly explored. To this end, we design a simple yet effective framework to enhance open-domain QA (ODQA) with LLMs, based on the summarized retrieval (SuRe). SuRe helps LLMs predict more accurate answers for a given question, which are well-supported by the summarized retrieval that could be viewed as an explicit rationale extracted from the retrieved passages. Specifically, SuRe first constructs summaries of the retrieved passages for each of the multiple answer candidates. Then, SuRe confirms the most plausible answer from the candidate set by evaluating the validity and ranking of the generated summaries. Experimental results on diverse ODQA benchmarks demonstrate the superiority of SuRe, with improvements of up to 4.6% in exact match (EM) and 4.0% in F1 score over standard prompting approaches. SuRe also can be integrated with a broad range of retrieval methods and LLMs. Finally, the generated summaries from SuRe show additional advantages to measure the importance of retrieved passages and serve as more preferred rationales by models and humans.

Hierarchical Context Merging: Better Long Context Understanding for Pre-trained LLMs

Large language models (LLMs) have shown remarkable performance in various natural language processing tasks. However, a primary constraint they face is the context limit, i.e., the maximum number of tokens they can process. Previous works have explored architectural changes and modifications in positional encoding to relax the constraint, but they often require expensive training or do not address the computational demands of self-attention. In this paper, we present Hierarchical cOntext MERging (HOMER), a new training-free scheme designed to overcome the limitations. HOMER uses a divide-and-conquer algorithm, dividing long inputs into manageable chunks. Each chunk is then processed collectively, employing a hierarchical strategy that merges adjacent chunks at progressive transformer layers. A token reduction technique precedes each merging, ensuring memory usage efficiency. We also propose an optimized computational order reducing the memory requirement to logarithmically scale with respect to input length, making it especially favorable for environments with tight memory restrictions. Our experiments demonstrate the proposed method's superior performance and memory efficiency, enabling the broader use of LLMs in contexts requiring extended context. Code is available at https://github.com/alinlab/HOMER.