Multiple-choice questions (MCQ) are frequently used to assess large language models (LLMs). Typically, an LLM is given a question and selects the answer deemed most probable after adjustments for factors like length. Unfortunately, LLMs may inherently favor certain answer choice IDs, such as A/B/C/D, due to inherent biases of priori unbalanced probabilities, influencing the prediction of answers based on these IDs. Previous research has introduced methods to reduce this ''selection bias'' by simply permutating options on a few test samples and applying to new ones. Another problem of MCQ is the lottery ticket choice by ''random guessing''. The LLM does not learn particular knowledge, but the option is guessed correctly. This situation is especially serious for those small-scale LLMs. To address them, a more thorough approach involves shifting from MCQ to open-style questions, which can fundamentally eliminate selection bias and random guessing issues. However, transitioning causes its own set of challenges in (1) identifying suitable open-style questions and (2) validating the correctness of LLM open-style responses against human-annotated ground-truths. This work aims to tackle these significant difficulties, and establish a new LLM evaluation benchmark through entirely open-style questions. Consequently, we introduce the Open-LLM-Leaderboard to track various LLMs' performance and reflect true capability of them, such as GPT-4o/4/3.5, Claude 3, Gemini, etc. Our code and dataset are available at https://github.com/VILA-Lab/Open-LLM-Leaderboard.

Whiskers provide a way to sense surfaces in the immediate environment without disturbing it. In this paper we present a method for using highly flexible, curved, passive whiskers mounted along a robot arm to gather sensory data as they brush past objects during normal robot motion. The information is useful both for guiding the robot in cluttered spaces and for reconstructing the exposed faces of objects. Surface reconstruction depends on accurate localization of contact points along each whisker. We present an algorithm based on Bayesian filtering that rapidly converges to within 1\,mm of the actual contact locations. The piecewise-continuous history of contact locations from each whisker allows for accurate reconstruction of curves on object surfaces. Employing multiple whiskers and traces, we are able to produce an occupancy map of proximal objects.

In recent years, there has been rapid development in 3D generation models, opening up new possibilities for applications such as simulating the dynamic movements of 3D objects and customizing their behaviors. However, current 3D generative models tend to focus only on surface features such as color and shape, neglecting the inherent physical properties that govern the behavior of objects in the real world. To accurately simulate physics-aligned dynamics, it is essential to predict the physical properties of materials and incorporate them into the behavior prediction process. Nonetheless, predicting the diverse materials of real-world objects is still challenging due to the complex nature of their physical attributes. In this paper, we propose \textbf{Physics3D}, a novel method for learning various physical properties of 3D objects through a video diffusion model. Our approach involves designing a highly generalizable physical simulation system based on a viscoelastic material model, which enables us to simulate a wide range of materials with high-fidelity capabilities. Moreover, we distill the physical priors from a video diffusion model that contains more understanding of realistic object materials. Extensive experiments demonstrate the effectiveness of our method with both elastic and plastic materials. Physics3D shows great potential for bridging the gap between the physical world and virtual neural space, providing a better integration and application of realistic physical principles in virtual environments. Project page: https://liuff19.github.io/Physics3D.

Multimodal Large Language Models (MLLMs) are commonly evaluated using costly annotated multimodal benchmarks. However, these benchmarks often struggle to keep pace with the rapidly advancing requirements of MLLM evaluation. We propose GenCeption, a novel and annotation-free MLLM evaluation framework that merely requires unimodal data to assess inter-modality semantic coherence and inversely reflects the models' inclination to hallucinate. Analogous to the popular DrawCeption game, GenCeption initiates with a non-textual sample and undergoes a series of iterative description and generation steps. Semantic drift across iterations is quantified using the GC@T metric. Our empirical findings validate GenCeption's efficacy, showing strong correlations with popular MLLM benchmarking results. GenCeption may be extended to mitigate training data contamination by utilizing ubiquitous, previously unseen unimodal data.

Efficiently extracting data from tables in the scientific literature is pivotal for building large-scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule-based extractions are an ineffective approach. To overcome this challenge, we present MaTableGPT, which is a GPT-based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow-up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieved an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero-shot, few-shot and fine-tuning, we present a Pareto-front mapping where the few-shot learning method was found to be the most balanced solution owing to both its high extraction accuracy (total F1 score>95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Large Language Models (LLMs) have achieved remarkable performance across a wide variety of natural language tasks. However, they have been shown to suffer from a critical limitation pertinent to 'hallucination' in their output. Recent research has focused on investigating and addressing this problem for a variety of tasks such as biography generation, question answering, abstractive summarization, and dialogue generation. However, the crucial aspect pertaining to 'negation' has remained considerably underexplored. Negation is important because it adds depth and nuance to the understanding of language and is also crucial for logical reasoning and inference. In this work, we address the above limitation and particularly focus on studying the impact of negation in LLM hallucinations. Specifically, we study four tasks with negation: 'false premise completion', 'constrained fact generation', 'multiple choice question answering', and 'fact generation'. We show that open-source state-of-the-art LLMs such as LLaMA-2-chat, Vicuna, and Orca-2 hallucinate considerably on all these tasks involving negation which underlines a critical shortcoming of these models. Addressing this problem, we further study numerous strategies to mitigate these hallucinations and demonstrate their impact.

In the present article, we propose a paradigm shift on evolving Artificial Neural Networks (ANNs) towards a new bio-inspired design that is grounded on the structural properties, interactions, and dynamics of protein networks (PNs): the Artificial Protein Network (APN). This introduces several advantages previously unrealized by state-of-the-art approaches in NE: (1) We can draw inspiration from how nature, thanks to millions of years of evolution, efficiently encodes protein interactions in the DNA to translate our APN to silicon DNA. This helps bridge the gap between syntax and semantics observed in current NE approaches.

In the past few decades, polymers, high-molecular-weight compounds formed by bonding numerous identical or similar monomers covalently, have played an essential role in various scientific fields. In this context, accurate prediction of their properties is becoming increasingly crucial. Typically, the properties of a polymer, such as plasticity, conductivity, bio-compatibility, and so on, are highly correlated with its 3D structure. However, current methods for predicting polymer properties heavily rely on information from polymer SMILES sequences (P-SMILES strings) while ignoring crucial 3D structural information, leading to sub-optimal performance. In this work, we propose MMPolymer, a novel multimodal multitask pretraining framework incorporating both polymer 1D sequential information and 3D structural information to enhance downstream polymer property prediction tasks. Besides, to overcome the limited availability of polymer 3D data, we further propose the "Star Substitution" strategy to extract 3D structural information effectively. During pretraining, MMPolymer not only predicts masked tokens and recovers 3D coordinates but also achieves the cross-modal alignment of latent representation. Subsequently, we further fine-tune the pretrained MMPolymer for downstream polymer property prediction tasks in the supervised learning paradigm. Experimental results demonstrate that MMPolymer achieves state-of-the-art performance in various polymer property prediction tasks. Moreover, leveraging the pretrained MMPolymer and using only one modality (either P-SMILES string or 3D conformation) during fine-tuning can also surpass existing polymer property prediction methods, highlighting the exceptional capability of MMPolymer in polymer feature extraction and utilization. Our online platform for polymer property prediction is available at https://app.bohrium.dp.tech/mmpolymer.

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and reaction energy barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

Multiple-choice question answering (MCQA) is often used to evaluate large language models (LLMs). To see if MCQA assesses LLMs as intended, we probe if LLMs can perform MCQA with choices-only prompts, where models must select the correct answer only from the choices. In three MCQA datasets and four LLMs, this prompt bests a majority baseline in 11/12 cases, with up to 0.33 accuracy gain. To help explain this behavior, we conduct an in-depth, black-box analysis on memorization, choice dynamics, and question inference. Our key findings are threefold. First, we find no evidence that the choices-only accuracy stems from memorization alone. Second, priors over individual choices do not fully explain choices-only accuracy, hinting that LLMs use the group dynamics of choices. Third, LLMs have some ability to infer a relevant question from choices, and surprisingly can sometimes even match the original question. Inferring the original question is an impressive reasoning strategy, but it cannot fully explain the high choices-only accuracy of LLMs in MCQA. Thus, while LLMs are not fully incapable of reasoning in MCQA, we still advocate for the use of stronger baselines in MCQA benchmarks, the design of robust MCQA datasets for fair evaluations, and further efforts to explain LLM decision-making.