This study introduces a systematic framework to compare the efficacy of Large Language Models (LLMs) for fine-tuning across various cheminformatics tasks. Employing a uniform training methodology, we assessed three well-known models-RoBERTa, BART, and LLaMA-on their ability to predict molecular properties using the Simplified Molecular Input Line Entry System (SMILES) as a universal molecular representation format. Our comparative analysis involved pre-training 18 configurations of these models, with varying parameter sizes and dataset scales, followed by fine-tuning them on six benchmarking tasks from DeepChem. We maintained consistent training environments across models to ensure reliable comparisons. This approach allowed us to assess the influence of model type, size, and training dataset size on model performance. Specifically, we found that LLaMA-based models generally offered the lowest validation loss, suggesting their superior adaptability across tasks and scales. However, we observed that absolute validation loss is not a definitive indicator of model performance - contradicts previous research - at least for fine-tuning tasks: instead, model size plays a crucial role. Through rigorous replication and validation, involving multiple training and fine-tuning cycles, our study not only delineates the strengths and limitations of each model type but also provides a robust methodology for selecting the most suitable LLM for specific cheminformatics applications. This research underscores the importance of considering model architecture and dataset characteristics in deploying AI for molecular property prediction, paving the way for more informed and effective utilization of AI in drug discovery and related fields.

We present a novel approach for long-term human trajectory prediction, which is essential for long-horizon robot planning in human-populated environments. State-of-the-art human trajectory prediction methods are limited by their focus on collision avoidance and short-term planning, and their inability to model complex interactions of humans with the environment. In contrast, our approach overcomes these limitations by predicting sequences of human interactions with the environment and using this information to guide trajectory predictions over a horizon of up to 60s. We leverage Large Language Models (LLMs) to predict interactions with the environment by conditioning the LLM prediction on rich contextual information about the scene. This information is given as a 3D Dynamic Scene Graph that encodes the geometry, semantics, and traversability of the environment into a hierarchical representation. We then ground these interaction sequences into multi-modal spatio-temporal distributions over human positions using a probabilistic approach based on continuous-time Markov Chains. To evaluate our approach, we introduce a new semi-synthetic dataset of long-term human trajectories in complex indoor environments, which also includes annotations of human-object interactions. We show in thorough experimental evaluations that our approach achieves a 54% lower average negative log-likelihood (NLL) and a 26.5% lower Best-of-20 displacement error compared to the best non-privileged baselines for a time horizon of 60s.

Whisper is a multitask and multilingual speech model covering 99 languages. It yields commendable automatic speech recognition (ASR) results in a subset of its covered languages, but the model still underperforms on a non-negligible number of under-represented languages, a problem exacerbated in smaller model versions. In this work, we examine its limitations, demonstrating the presence of speaker-related (gender, age) and model-related (resourcefulness and model size) bias. Despite that, we show that only model-related bias are amplified by quantization, impacting more low-resource languages and smaller models. Searching for a better compression approach, we propose DistilWhisper, an approach that is able to bridge the performance gap in ASR for these languages while retaining the advantages of multitask and multilingual capabilities. Our approach involves two key strategies: lightweight modular ASR fine-tuning of whisper-small using language-specific experts, and knowledge distillation from whisper-large-v2. This dual approach allows us to effectively boost ASR performance while keeping the robustness inherited from the multitask and multilingual pre-training. Results demonstrate that our approach is more effective than standard fine-tuning or LoRA adapters, boosting performance in the targeted languages for both in- and out-of-domain test sets, while introducing only a negligible parameter overhead at inference.

As the deployment of NLP systems in critical applications grows, ensuring the robustness of large language models (LLMs) against adversarial attacks becomes increasingly important. Large language models excel in various NLP tasks but remain vulnerable to low-cost adversarial attacks. Focusing on the domain of conversation entailment, where multi-turn dialogues serve as premises to verify hypotheses, we fine-tune a transformer model to accurately discern the truthfulness of these hypotheses. Adversaries manipulate hypotheses through synonym swapping, aiming to deceive the model into making incorrect predictions. To counteract these attacks, we implemented innovative fine-tuning techniques and introduced an embedding perturbation loss method to significantly bolster the model's robustness. Our findings not only emphasize the importance of defending against adversarial attacks in NLP but also highlight the real-world implications, suggesting that enhancing model robustness is critical for reliable NLP applications.

The rapid progress of research aimed at interpreting the inner workings of advanced language models has highlighted a need for contextualizing the insights gained from years of work in this area. This primer provides a concise technical introduction to the current techniques used to interpret the inner workings of Transformer-based language models, focusing on the generative decoder-only architecture. We conclude by presenting a comprehensive overview of the known internal mechanisms implemented by these models, uncovering connections across popular approaches and active research directions in this area.

Large language models (LLMs) with their strong zero-shot topic extraction capabilities offer an alternative to probabilistic topic modelling and closed-set topic classification approaches. As zero-shot topic extractors, LLMs are expected to understand human instructions to generate relevant and non-hallucinated topics based on the given documents. However, LLM-based topic modelling approaches often face difficulties in generating topics with adherence to granularity as specified in human instructions, often resulting in many near-duplicate topics. Furthermore, methods for addressing hallucinated topics generated by LLMs have not yet been investigated. In this paper, we focus on addressing the issues of topic granularity and hallucinations for better LLM-based topic modelling. To this end, we introduce a novel approach that leverages Direct Preference Optimisation (DPO) to fine-tune open-source LLMs, such as Mistral-7B. Our approach does not rely on traditional human annotation to rank preferred answers but employs a reconstruction pipeline to modify raw topics generated by LLMs, thus enabling a fast and efficient training and inference framework. Comparative experiments show that our fine-tuning approach not only significantly improves the LLM's capability to produce more coherent, relevant, and precise topics, but also reduces the number of hallucinated topics.

Natural language generation tools are powerful and effective for generating content. However, language models are known to display bias and fairness issues, making them impractical to deploy for many use cases. We here focus on how fairness issues impact automatically generated test content, which can have stringent requirements to ensure the test measures only what it was intended to measure. Specifically, we review test content generated for a large-scale standardized English proficiency test with the goal of identifying content that only pertains to a certain subset of the test population as well as content that has the potential to be upsetting or distracting to some test takers. Issues like these could inadvertently impact a test taker's score and thus should be avoided. This kind of content does not reflect the more commonly-acknowledged biases, making it challenging even for modern models that contain safeguards. We build a dataset of 601 generated texts annotated for fairness and explore a variety of methods for classification: fine-tuning, topic-based classification, and prompting, including few-shot and self-correcting prompts. We find that combining prompt self-correction and few-shot learning performs best, yielding an F1 score of 0.79 on our held-out test set, while much smaller BERT- and topic-based models have competitive performance on out-of-domain data.

The field of efficient Large Language Model (LLM) inference is rapidly evolving, presenting a unique blend of opportunities and challenges. Although the field has expanded and is vibrant, there hasn't been a concise framework that analyzes the various methods of LLM Inference to provide a clear understanding of this domain. Our survey stands out from traditional literature reviews by not only summarizing the current state of research but also by introducing a framework based on roofline model for systematic analysis of LLM inference techniques. This framework identifies the bottlenecks when deploying LLMs on hardware devices and provides a clear understanding of practical problems, such as why LLMs are memory-bound, how much memory and computation they need, and how to choose the right hardware. We systematically collate the latest advancements in efficient LLM inference, covering crucial areas such as model compression (e.g., Knowledge Distillation and Quantization), algorithm improvements (e.g., Early Exit and Mixture-of-Expert), and both hardware and system-level enhancements. Our survey stands out by analyzing these methods with roofline model, helping us understand their impact on memory access and computation. This distinctive approach not only showcases the current research landscape but also delivers valuable insights for practical implementation, positioning our work as an indispensable resource for researchers new to the field as well as for those seeking to deepen their understanding of efficient LLM deployment. The analyze tool, LLM-Viewer, is open-sourced.

Robust, faithful and harm-free pronoun use for individuals is an important goal for language models as their use increases, but prior work tends to study only one or two of these characteristics at a time. To measure progress towards the combined goal, we introduce the task of pronoun fidelity: given a context introducing a co-referring entity and pronoun, the task is to reuse the correct pronoun later. We present RUFF, a carefully-designed dataset of over 5 million instances to measure robust pronoun fidelity in English, and we evaluate 37 popular large language models across architectures (encoder-only, decoder-only and encoder-decoder) and scales (11M-70B parameters). When an individual is introduced with a pronoun, models can mostly faithfully reuse this pronoun in the next sentence, but they are significantly worse with she/her/her, singular they and neopronouns. Moreover, models are easily distracted by non-adversarial sentences discussing other people; even one additional sentence with a distractor pronoun causes accuracy to drop on average by 34%. Our results show that pronoun fidelity is neither robust, nor due to reasoning, in a simple, naturalistic setting where humans achieve nearly 100% accuracy. We encourage researchers to bridge the gaps we find and to carefully evaluate reasoning in settings where superficial repetition might inflate perceptions of model performance.

Designing preference elicitation (PE) methodologies that can quickly ascertain a user's top item preferences in a cold-start setting is a key challenge for building effective and personalized conversational recommendation (ConvRec) systems. While large language models (LLMs) constitute a novel technology that enables fully natural language (NL) PE dialogues, we hypothesize that monolithic LLM NL-PE approaches lack the multi-turn, decision-theoretic reasoning required to effectively balance the NL exploration and exploitation of user preferences towards an arbitrary item set. In contrast, traditional Bayesian optimization PE methods define theoretically optimal PE strategies, but fail to use NL item descriptions or generate NL queries, unrealistically assuming users can express preferences with direct item ratings and comparisons. To overcome the limitations of both approaches, we formulate NL-PE in a Bayesian Optimization (BO) framework that seeks to generate NL queries which actively elicit natural language feedback to reduce uncertainty over item utilities to identify the best recommendation. We demonstrate our framework in a novel NL-PE algorithm, PEBOL, which uses Natural Language Inference (NLI) between user preference utterances and NL item descriptions to maintain preference beliefs and BO strategies such as Thompson Sampling (TS) and Upper Confidence Bound (UCB) to guide LLM query generation. We numerically evaluate our methods in controlled experiments, finding that PEBOL achieves up to 131% improvement in MAP@10 after 10 turns of cold start NL-PE dialogue compared to monolithic GPT-3.5, despite relying on a much smaller 400M parameter NLI model for preference inference.