Fine-tuning a pre-trained generative model has demonstrated good performance in generating promising drug molecules. The fine-tuning task is often formulated as a reinforcement learning problem, where previous methods efficiently learn to optimize a reward function to generate potential drug molecules. Nevertheless, in the absence of an adaptive update mechanism for the reward function, the optimization process can become stuck in local optima. The efficacy of the optimal molecule in a local optimization may not translate to usefulness in the subsequent drug optimization process or as a potential standalone clinical candidate. Therefore, it is important to generate a diverse set of promising molecules. Prior work has modified the reward function by penalizing structurally similar molecules, primarily focusing on finding molecules with higher rewards. To date, no study has comprehensively examined how different adaptive update mechanisms for the reward function influence the diversity of generated molecules. In this work, we investigate a wide range of intrinsic motivation methods and strategies to penalize the extrinsic reward, and how they affect the diversity of the set of generated molecules. Our experiments reveal that combining structure- and prediction-based methods generally yields better results in terms of molecular diversity.

Accurate diagnosis of brain abnormalities is greatly enhanced by the inclusion of complementary multi-parametric MRI imaging data. There is significant potential to develop a universal pre-training model that can be quickly adapted for image modalities and various clinical scenarios. However, current models often rely on uni-modal image data, neglecting the cross-modal correlations among different image modalities or struggling to scale up pre-training in the presence of missing modality data. In this paper, we propose BrainMVP, a multi-modal vision pre-training framework for brain image analysis using multi-parametric MRI scans. First, we collect 16,022 brain MRI scans (over 2.4 million images), encompassing eight MRI modalities sourced from a diverse range of centers and devices. Then, a novel pre-training paradigm is proposed for the multi-modal MRI data, addressing the issue of missing modalities and achieving multi-modal information fusion. Cross-modal reconstruction is explored to learn distinctive brain image embeddings and efficient modality fusion capabilities. A modality-wise data distillation module is proposed to extract the essence representation of each MR image modality for both the pre-training and downstream application purposes. Furthermore, we introduce a modality-aware contrastive learning module to enhance the cross-modality association within a study. Extensive experiments on downstream tasks demonstrate superior performance compared to state-of-the-art pre-training methods in the medical domain, with Dice Score improvement of 0.28%-14.47% across six segmentation benchmarks and a consistent accuracy improvement of 0.65%-18.07% in four individual classification tasks.

In the absence of abundant reliable annotations for challenging tasks and contexts, how can we expand the frontier of LLM capabilities with potentially wrong answers? We focus on two research questions: (1) Can LLMs generate reliable preferences among wrong options? And if so, (2) Would alignment with such wrong-over-wrong preferences be helpful? We employ methods based on self-consistency, token probabilities, and LLM-as-a-judge to elicit wrong-over-wrong preferences, and fine-tune language models with preference optimization approaches using these synthesized preferences. Extensive experiments with seven LLMs and eight datasets demonstrate that (1) LLMs do have preliminary capability in distinguishing various shades of wrong, achieving up to 20.9% higher performance than random guess; (2) Alignment with wrong-over-wrong preferences helps LLMs to produce less wrong and sometimes even outright correct answers, while overall improving model calibration.

Language is not monolithic. While many benchmarks are used as proxies to systematically estimate Large Language Models' (LLM) performance in real-life tasks, they tend to ignore the nuances of within-language variation and thus fail to model the experience of speakers of minority dialects. Focusing on African American Vernacular English (AAVE), we present the first study on LLMs' fairness and robustness to a dialect in canonical reasoning tasks (algorithm, math, logic, and comprehensive reasoning). We hire AAVE speakers, including experts with computer science backgrounds, to rewrite seven popular benchmarks, such as HumanEval and GSM8K. The result of this effort is ReDial, a dialectal benchmark comprising $1.2K+$ parallel query pairs in Standardized English and AAVE. We use ReDial to evaluate state-of-the-art LLMs, including GPT-4o/4/3.5-turbo, LLaMA-3.1/3, Mistral, and Phi-3. We find that, compared to Standardized English, almost all of these widely used models show significant brittleness and unfairness to queries in AAVE. Furthermore, AAVE queries can degrade performance more substantially than misspelled texts in Standardized English, even when LLMs are more familiar with the AAVE queries. Finally, asking models to rephrase questions in Standardized English does not close the performance gap but generally introduces higher costs. Overall, our findings indicate that LLMs provide unfair service to dialect users in complex reasoning tasks. Code can be found at https://github.com/fangru-lin/redial_dialect_robustness_fairness.git.

Methodology is provided towards the solution of the minimum enclosing ball problem. This problem concerns the determination of the unique spherical surface of smallest radius enclosing a given bounded set in the d-dimensional Euclidean space. Mathematical formulation and typical methods for solving this problem are presented. Also, the paper is focused on areas that are related to this problem, namely: (a) promise problems and property testing, (b) theorems for partitioning and enclosing (covering) a set, and (c) computation of the diameter of a set.

The training data for LLMs embeds societal values, increasing their familiarity with the language's culture. Our analysis found that 44% of the variance in the ability of GPT-4o to reflect the societal values of a country, as measured by the World Values Survey, correlates with the availability of digital resources in that language. Notably, the error rate was more than five times higher for the languages of the lowest resource compared to the languages of the highest resource. For GPT-4-turbo, this correlation rose to 72%, suggesting efforts to improve the familiarity with the non-English language beyond the web-scraped data. Our study developed one of the largest and most robust datasets in this topic area with 21 country-language pairs, each of which contain 94 survey questions verified by native speakers. Our results highlight the link between LLM performance and digital data availability in target languages. Weaker performance in low-resource languages, especially prominent in the Global South, may worsen digital divides. We discuss strategies proposed to address this, including developing multilingual LLMs from the ground up and enhancing fine-tuning on diverse linguistic datasets, as seen in African language initiatives.

Explainable Artificial Intelligence (XAI) is essential for building advanced machine learning-powered applications, especially in critical domains such as medical diagnostics or autonomous driving. Legal, business, and ethical requirements motivate using effective XAI, but the increasing number of different methods makes it challenging to pick the right ones. Further, as explanations are highly context-dependent, measuring the effectiveness of XAI methods without users can only reveal a limited amount of information, excluding human factors such as the ability to understand it. We propose to evaluate XAI methods via the user's ability to successfully perform a proxy task, designed such that a good performance is an indicator for the explanation to provide helpful information. In other words, we address the helpfulness of XAI for human decision-making. Further, a user study on state-of-the-art methods was conducted, showing differences in their ability to generate trust and skepticism and the ability to judge the rightfulness of an AI decision correctly. Based on the results, we highly recommend using and extending this approach for more objective-based human-centered user studies to measure XAI performance in an end-to-end fashion.

Code-mixing, the practice of alternating between two or more languages in an utterance, is a common phenomenon in multilingual communities. Due to the colloquial nature of code-mixing, there is no singular correct way to translate an English sentence into a code-mixed sentence. For this reason, standard n-gram-based MT evaluation metrics such as the BLEU score are not appropriate for code-mixed evaluation. To demonstrate this, we propose a novel method for code-mixed text generation: Controlled Generation, which parameterizes the code-mixing degree (CMD) and enables the generation of multiple semantically equivalent code-mixed sentences from a given English sentence. We introduce a robust new evaluation metric: GAME: A Gold-Standard Agnostic Measure for Evaluation of Code-Mixed Sentences. GAME is both language-agnostic and gold-standard-agnostic, i.e. unlike other metrics, GAME does not require gold-standard code-mixed sentences for evaluation, thus eliminating the need for human annotators in the code-mixed evaluation process. When used to evaluate semantically equivalent code-mixed sentences, we find that GAME scores have a lower standard deviation than BLEU scores. Further, we create and release a dataset containing gold-standard code-mixed sentences across 4 language pairs: English-{Hindi, Bengali, French, Spanish} to encourage more computational research on code-mixing.

Despite the remarkable advancements in Visual Question Answering (VQA), the challenge of mitigating the language bias introduced by textual information remains unresolved. Previous approaches capture language bias from a coarse-grained perspective. However, the finer-grained information within a sentence, such as context and keywords, can result in different biases. Due to the ignorance of fine-grained information, most existing methods fail to sufficiently capture language bias. In this paper, we propose a novel causal intervention training scheme named CIBi to eliminate language bias from a finer-grained perspective. Specifically, we divide the language bias into context bias and keyword bias. We employ causal intervention and contrastive learning to eliminate context bias and improve the multi-modal representation. Additionally, we design a new question-only branch based on counterfactual generation to distill and eliminate keyword bias. Experimental results illustrate that CIBi is applicable to various VQA models, yielding competitive performance.

Large Language Models (LLMs) have demonstrated impressive performance on a wide range of natural language processing (NLP) tasks, primarily through in-context learning (ICL). In ICL, the LLM is provided with examples that represent a given task such that it learns to generate answers for test inputs. However, access to these in-context examples is not guaranteed especially for low-resource or massively multilingual tasks. In this work, we propose an unsupervised approach to mine in-context examples for machine translation (MT), enabling unsupervised MT (UMT) across different languages. Our approach begins with word-level mining to acquire word translations that are then used to perform sentence-level mining. As the quality of mined parallel pairs may not be optimal due to noise or mistakes, we introduce a filtering criterion to select the optimal in-context examples from a pool of unsupervised parallel sentences. We evaluate our approach using two multilingual LLMs on 288 directions from the FLORES-200 dataset and analyze the impact of various linguistic features on performance. Our findings demonstrate the effectiveness of our unsupervised approach in mining in-context examples for MT, leading to better or comparable translation performance as translation with regular in-context samples (extracted from human-annotated data), while also outperforming the other state-of-the-art UMT methods by an average of $7$ BLEU points.