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.

Learning a skill generally relies on both practical experience by doer and insightful high-level guidance by instructor. Will this strategy also work well for solving complex non-convex optimization problems? Here, a common gradient-based optimizer acts like a disciplined doer, making locally optimal update at each step. Recent methods utilize large language models (LLMs) to optimize solutions for concrete problems by inferring from natural language instructions, akin to a high-level instructor. In this paper, we show that these two optimizers are complementary to each other, suggesting a collaborative optimization approach. The gradient-based optimizer and LLM-based optimizer are combined in an interleaved manner. We instruct LLMs using task descriptions and timely optimization trajectories recorded during gradient-based optimization. Inferred results from LLMs are used as restarting points for the next stage of gradient optimization. By leveraging both the locally rigorous gradient-based optimizer and the high-level deductive LLM-based optimizer, our combined optimization method consistently yields improvements over competitive baseline prompt tuning methods. Our results demonstrate the synergistic effect of conventional gradient-based optimization and the inference ability of LLMs. The code is released at https://github.com/guozix/LLM-catalyst.

Blasted rock material serves a critical role in various engineering applications, yet the phenomenon of segregation-where particle sizes vary significantly along the gradient of a quarry pile-presents challenges for optimizing quarry material storage and handling. This study introduces an advanced image analysis methodology to characterize such segregation of rock fragments. The accurate delineation of detailed rock fragment size distributions was achieved through the analysis of drone-captured imagery, coupled with the application of an enhanced Unet semantic segmentation model integrated with an expansion-based post-processing technique. The quarry slope was stratified into four vertical sections, with the size distribution of each section quantified via ellipsoid shape approximations. Our results disclose pronounced vertical segregation patterns, with finer particles concentrated in the upper slope regions and coarser particles in the lower. Utilizing relative characteristic diameters, we offered insight into the degree of segregation, thereby illustrating the spatial heterogeneity in fragment size more clearly. The techniques outlined in this study deliver a scalable and accurate method for assessing fragment size distribution, with the potential to better inform resource management and operational decisions in quarry management.

Olfaction sensing in autonomous robotics faces challenges in dynamic operations, energy efficiency, and edge processing. It necessitates a machine learning algorithm capable of managing real-world odor interference, ensuring resource efficiency for mobile robotics, and accurately estimating gas features for critical tasks such as odor mapping, localization, and alarm generation. This paper introduces a hybrid approach that exploits neuromorphic computing in combination with probabilistic inference to address these demanding requirements. Our approach implements a combination of a convolutional spiking neural network for feature extraction and a Bayesian spiking neural network for odor detection and identification. The developed algorithm is rigorously tested on a dataset for sensor drift compensation for robustness evaluation. Additionally, for efficiency evaluation, we compare the energy consumption of our model with a non-spiking machine learning algorithm under identical dataset and operating conditions. Our approach demonstrates superior efficiency alongside comparable accuracy outcomes.

Offline optimization aims to maximize a black-box objective function with a static dataset and has wide applications. In addition to the objective function being black-box and expensive to evaluate, numerous complex real-world problems entail optimizing multiple conflicting objectives, i.e., multi-objective optimization (MOO). Nevertheless, offline MOO has not progressed as much as offline single-objective optimization (SOO), mainly due to the lack of benchmarks like Design-Bench for SOO. To bridge this gap, we propose a first benchmark for offline MOO, covering a range of problems from synthetic to real-world tasks. This benchmark provides tasks, datasets, and open-source examples, which can serve as a foundation for method comparisons and advancements in offline MOO. Furthermore, we analyze how the current related methods can be adapted to offline MOO from four fundamental perspectives, including data, model architecture, learning algorithm, and search algorithm. Empirical results show improvements over the best value of the training set, demonstrating the effectiveness of offline MOO methods. As no particular method stands out significantly, there is still an open challenge in further enhancing the effectiveness of offline MOO. We finally discuss future challenges for offline MOO, with the hope of shedding some light on this emerging field. Our code is available at \url{https://github.com/lamda-bbo/offline-moo}.

Symbolic regression is a machine learning method with the goal to produce interpretable results. Unlike other machine learning methods such as, e.g. random forests or neural networks, which are opaque, symbolic regression aims to model and map data in a way that can be understood by scientists. Recent advancements, have attempted to bridge the gap between these two fields; new methodologies attempt to fuse the mapping power of neural networks and deep learning techniques with the explanatory power of symbolic regression. In this paper, we examine these new emerging systems and test the performance of an end-to-end transformer model for symbolic regression versus the reigning traditional methods based on genetic programming that have spearheaded symbolic regression throughout the years. We compare these systems on novel datasets to avoid bias to older methods who were improved on well-known benchmark datasets. Our results show that traditional GP methods as implemented e.g., by Operon still remain superior to two recently published symbolic regression methods.

Deep reinforcement learning (DRL) is playing an increasingly important role in real-world applications. However, obtaining an optimally performing DRL agent for complex tasks, especially with sparse rewards, remains a significant challenge. The training of a DRL agent can be often trapped in a bottleneck without further progress. In this paper, we propose RICE, an innovative refining scheme for reinforcement learning that incorporates explanation methods to break through the training bottlenecks. The high-level idea of RICE is to construct a new initial state distribution that combines both the default initial states and critical states identified through explanation methods, thereby encouraging the agent to explore from the mixed initial states. Through careful design, we can theoretically guarantee that our refining scheme has a tighter sub-optimality bound. We evaluate RICE in various popular RL environments and real-world applications. The results demonstrate that RICE significantly outperforms existing refining schemes in enhancing agent performance.