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.

Large language models (LLMs) have increased the demand for personalized and stylish content generation. However, closed-source models like GPT-4 present limitations in optimization opportunities, while the substantial training costs and inflexibility of open-source alternatives, such as Qwen-72B, pose considerable challenges. Conversely, small language models (SLMs) struggle with understanding complex instructions and transferring learned capabilities to new contexts, often exhibiting more pronounced limitations. In this paper, we present a novel collaborative training framework that leverages the strengths of both LLMs and SLMs for style article generation, surpassing the performance of either model alone. We freeze the LLMs to harness their robust instruction-following capabilities and subsequently apply supervised fine-tuning on the SLM using style-specific data. Additionally, we introduce a self-improvement method to enhance style consistency. Our new benchmark, NoteBench, thoroughly evaluates style-aligned generation. Extensive experiments show that our approach achieves state-of-the-art performance, with improvements of 0.78 in ROUGE-L and 0.55 in BLEU-4 scores compared to GPT-4, while maintaining a low hallucination rate regarding factual and faithfulness.

Safety guard models that detect malicious queries aimed at large language models (LLMs) are essential for ensuring the secure and responsible deployment of LLMs in real-world applications. However, deploying existing safety guard models with billions of parameters alongside LLMs on mobile devices is impractical due to substantial memory requirements and latency. To reduce this cost, we distill a large teacher safety guard model into a smaller one using a labeled dataset of instruction-response pairs with binary harmfulness labels. Due to the limited diversity of harmful instructions in the existing labeled dataset, naively distilled models tend to underperform compared to larger models. To bridge the gap between small and large models, we propose HarmAug, a simple yet effective data augmentation method that involves jailbreaking an LLM and prompting it to generate harmful instructions. Given a prompt such as, "Make a single harmful instruction prompt that would elicit offensive content", we add an affirmative prefix (e.g., "I have an idea for a prompt:") to the LLM's response. This encourages the LLM to continue generating the rest of the response, leading to sampling harmful instructions. Another LLM generates a response to the harmful instruction, and the teacher model labels the instruction-response pair. We empirically show that our HarmAug outperforms other relevant baselines. Moreover, a 435-million-parameter safety guard model trained with HarmAug achieves an F1 score comparable to larger models with over 7 billion parameters, and even outperforms them in AUPRC, while operating at less than 25% of their computational cost.

Bio-inspired optimization (including Evolutionary Computation and Swarm Intelligence) is a growing research topic with many competitive bio-inspired algorithms being proposed every year. In such an active area, preparing a successful proposal of a new bio-inspired algorithm is not an easy task. Given the maturity of this research field, proposing a new optimization technique with innovative elements is no longer enough. Apart from the novelty, results reported by the authors should be proven to achieve a significant advance over previous outcomes from the state of the art. Unfortunately, not all new proposals deal with this requirement properly. Some of them fail to select appropriate benchmarks or reference algorithms to compare with. In other cases, the validation process carried out is not defined in a principled way (or is even not done at all). Consequently, the significance of the results presented in such studies cannot be guaranteed. In this work we review several recommendations in the literature and propose methodological guidelines to prepare a successful proposal, taking all these issues into account. We expect these guidelines to be useful not only for authors, but also for reviewers and editors along their assessment of new contributions to the field.

In this work we study how diffusion-based generative models produce high-dimensional data, such as an image, by implicitly relying on a manifestation of a low-dimensional set of latent abstractions, that guide the generative process. We present a novel theoretical framework that extends NLF, and that offers a unique perspective on SDE-based generative models. The development of our theory relies on a novel formulation of the joint (state and measurement) dynamics, and an information-theoretic measure of the influence of the system state on the measurement process. According to our theory, diffusion models can be cast as a system of SDE, describing a non-linear filter in which the evolution of unobservable latent abstractions steers the dynamics of an observable measurement process (corresponding to the generative pathways). In addition, we present an empirical study to validate our theory and previous empirical results on the emergence of latent abstractions at different stages of the generative process.

Computational methods to aid journalists in the task often require adapting a model to specific domains and generating explanations. However, most automated fact-checking methods rely on three-class datasets, which do not accurately reflect real-world misinformation. Moreover, fact-checking explanations are often generated based on text summarization of evidence, failing to address the relationship between the claim and the evidence. To address these issues, we extend the self-rationalization method--typically used in natural language inference (NLI) tasks--to fact verification. We propose a label-adaptive learning approach: first, we fine-tune a model to learn veracity prediction with annotated labels (step-1 model). Then, we fine-tune the step-1 model again to learn self-rationalization, using the same data and additional annotated explanations. Our results show that our label-adaptive approach improves veracity prediction by more than ten percentage points (Macro F1) on both the PubHealth and AVeriTec datasets, outperforming the GPT-4 model. Furthermore, to address the high cost of explanation annotation, we generated 64 synthetic explanations from three large language models: GPT-4-turbo, GPT-3.5-turbo, and Llama-3-8B and few-shot fine-tune our step-1 model. The few-shot synthetic explanation fine-tuned model performed comparably to the fully fine-tuned self-rationalization model, demonstrating the potential of low-budget learning with synthetic data. Our label-adaptive self-rationalization approach presents a promising direction for future research on real-world explainable fact-checking with different labeling schemes.

Neural Information Processing Systems http://nips.cc/

Learning meaningful representations that maintain the content necessary for a particular task while filtering away detrimental variations is a problem of great interest in machine learning. In this paper, we tackle the problem of learning representations invariant to a specific factor or trait of data. The representation learning process is formulated as an adversarial minimax game. We analyze the optimal equilibrium of such a game and find that it amounts to maximizing the uncertainty of inferring the detrimental factor given the representation while maximizing the certainty of making task-specific predictions. On three benchmark tasks, namely fair and bias-free classification, language-independent generation, and lighting-independent image classification, we show that the proposed framework induces an invariant representation, and leads to better generalization evidenced by the improved performance.

Neural Information Processing Systems http://nips.cc/

Steganography is the practice of concealing a secret message within another, ordinary, message. Commonly, steganography is used to unobtrusively hide a small message within the noisy regions of a larger image. In this study, we attempt to place a full size color image within another image of the same size. Deep neural networks are simultaneously trained to create the hiding and revealing processes and are designed to specifically work as a pair. The system is trained on images drawn randomly from the ImageNet database, and works well on natural images from a wide variety of sources. Beyond demonstrating the successful application of deep learning to hiding images, we carefully examine how the result is achieved and explore extensions. Unlike many popular steganographic methods that encode the secret message within the least significant bits of the carrier image, our approach compresses and distributes the secret image's representation across all of the available bits.