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Collaborating Authors

 Pollice, Robert


Show, Don't Tell: Evaluating Large Language Models Beyond Textual Understanding with ChildPlay

arXiv.org Artificial Intelligence

We explore the hypothesis that LLMs, such as GPT-3.5 and GPT-4, possess broader cognitive functions, particularly in non-linguistic domains. Our approach extends beyond standard linguistic benchmarks by incorporating games like Tic-Tac-Toe, Connect Four, and Battleship, encoded via ASCII, to assess strategic thinking and decision-making. To evaluate the models' ability to generalize beyond their training data, we introduce two additional games. The first game, LEGO Connect Language (LCL), tests the models' capacity to understand spatial logic and follow assembly instructions. The second game, the game of shapes, challenges the models to identify shapes represented by 1s within a matrix of zeros, further testing their spatial reasoning skills. This "show, don't tell" strategy uses games instead of simply querying the models. Our results show that despite their proficiency on standard benchmarks, GPT-3.5 and GPT-4's abilities to play and reason about fully observable games without pre-training is mediocre. Both models fail to anticipate losing moves in Tic-Tac-Toe and Connect Four, and they are unable to play Battleship correctly. While GPT-4 shows some success in the game of shapes, both models fail at the assembly tasks presented in the LCL game. These results suggest that while GPT models can emulate conversational proficiency and basic rule comprehension, their performance in strategic gameplay and spatial reasoning tasks is very limited. Importantly, this reveals a blind spot in current LLM benchmarks that we highlight with our gameplay benchmark suite ChildPlay (https://github.com/child-play-neurips/child-play). Our findings provide a cautionary tale about claims of emergent intelligence and reasoning capabilities of LLMs that are roughly the size of GPT-3.5 and GPT-4.


Recent advances in the Self-Referencing Embedding Strings (SELFIES) library

arXiv.org Artificial Intelligence

String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted into machine learning pipelines. However, traditional string-based representations such as SMILES are often prone to syntactic and semantic errors when produced by generative models. To address these problems, a novel representation, SELF-referencIng Embedded Strings (SELFIES), was proposed that is inherently 100% robust, alongside an accompanying open-source implementation. Since then, we have generalized SELFIES to support a wider range of molecules and semantic constraints and streamlined its underlying grammar. We have implemented this updated representation in subsequent versions of \selfieslib, where we have also made major advances with respect to design, efficiency, and supported features. Hence, we present the current status of \selfieslib (version 2.1.1) in this manuscript.


On scientific understanding with artificial intelligence

arXiv.org Artificial Intelligence

Imagine an oracle that correctly predicts the outcome of every particle physics experiment, the products of every chemical reaction, or the function of every protein. Such an oracle would revolutionize science and technology as we know them. However, as scientists, we would not be satisfied with the oracle itself. We want more. We want to comprehend how the oracle conceived these predictions. This feat, denoted as scientific understanding, has frequently been recognized as the essential aim of science. Now, the ever-growing power of computers and artificial intelligence poses one ultimate question: How can advanced artificial systems contribute to scientific understanding or achieve it autonomously? We are convinced that this is not a mere technical question but lies at the core of science. Therefore, here we set out to answer where we are and where we can go from here. We first seek advice from the philosophy of science to understand scientific understanding. Then we review the current state of the art, both from literature and by collecting dozens of anecdotes from scientists about how they acquired new conceptual understanding with the help of computers. Those combined insights help us to define three dimensions of android-assisted scientific understanding: The android as a I) computational microscope, II) resource of inspiration and the ultimate, not yet existent III) agent of understanding. For each dimension, we explain new avenues to push beyond the status quo and unleash the full power of artificial intelligence's contribution to the central aim of science. We hope our perspective inspires and focuses research towards androids that get new scientific understanding and ultimately bring us closer to true artificial scientists.


JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design

arXiv.org Artificial Intelligence

Inverse molecular design, i.e., designing molecules with specific target properties, can be posed as an optimization problem. High-dimensional optimization tasks in the natural sciences are commonly tackled via population-based metaheuristic optimization algorithms such as evolutionary algorithms. However, expensive property evaluation, which is often required, can limit the widespread use of such approaches as the associated cost can become prohibitive. Herein, we present JANUS, a genetic algorithm that is inspired by parallel tempering. It propagates two populations, one for exploration and another for exploitation, improving optimization by reducing expensive property evaluations. Additionally, JANUS is augmented by a deep neural network that approximates molecular properties via active learning for enhanced sampling of the chemical space. Our method uses the SELFIES molecular representation and the STONED algorithm for the efficient generation of structures, and outperforms other generative models in common inverse molecular design tasks achieving state-of-the-art performance.