Evolutionary Systems
Protein Structure Prediction in the 3D HP Model Using Deep Reinforcement Learning
Espitia, Giovanny, Pang, Yui Tik, Gumbart, James C.
Simulating protein folding is a fundamental challenge in biophysics and computational biology, yet it is crucial for understanding protein structure, function, and dynamics, with significant implications for drug discovery and disease diagnosis. The Hydrophobic-Polar (HP) model serves as a simplified yet powerful framework for studying protein folding, classifying amino acids as either hydrophobic (H) or polar (P) on a lattice structure. Despite its apparent simplicity, finding optimal conformations in the HP model remains NP-complete, making it particularly challenging for larger proteins. Early approaches to this problem employed various computational methods, including genetic algorithms [Unger and Moult, 1993], Monte Carlo simulations with evolutionary algorithms [Patton et al., 1995], and memetic algorithms with self-adaptive local search [Krasnogor, 2010]. Additional methodologies encompassed ant colony optimization [Shmygelska and Hoos, 2005], core-directed chain growth [Beutler and Dill, 1996], and the pruned-enriched Rosenbluth method (PERM) [Grassberger, 1997].
Tensor Network Estimation of Distribution Algorithms
Gardiner, John, Lopez-Piqueres, Javier
There is a long history of interaction between machine learning models and evolutionary algorithms going at least as far back as the 1970s [1]. This interaction has gone in both directions [2]. Evolutionary algorithms have been used to aid machine learning, for example, to tune hyperparameters of convolutional neural networks [3], search over model architectures [4], or optimize parameters of neural networks in reinforcement learning algorithms [5]. And conversely, machine learning models have been used to aid evolutionary algorithms, often by forming components of a larger evolutionary algorithm. Examples abound: machine learning models have been used to define fitness functions [6], to define chromosome representations [7], to perform "smart" mutations [8], and to generate new individuals from old by, in essence, performing a sophisticated form of crossover. An early example of machine learning models used as a quasi-crossover component are Estimation of Distribution Algorithms (EDAs) [9, 10, 11, 12, 13]. EDAs are a family of optimization algorithms where "parent" solutions are used to fit or update a generative model from which "children" solutions are sampled. Better solutions are then selected from among the children to become the next "parents", i.e. the training data for the generative model of the next iteration.
Geospatial Data Fusion: Combining Lidar, SAR, and Optical Imagery with AI for Enhanced Urban Mapping
Afroosheh, Sajjad, Askari, Mohammadreza
This study explores the integration of Lidar, Synthetic Aperture Radar (SAR), and optical imagery through advanced artificial intelligence techniques for enhanced urban mapping. By fusing these diverse geospatial datasets, we aim to overcome the limitations associated with single-sensor data, achieving a more comprehensive representation of urban environments. The research employs Fully Convolutional Networks (FCNs) as the primary deep learning model for urban feature extraction, enabling precise pixel-wise classification of essential urban elements, including buildings, roads, and vegetation. To optimize the performance of the FCN model, we utilize Particle Swarm Optimization (PSO) for hyperparameter tuning, significantly enhancing model accuracy. Key findings indicate that the FCN-PSO model achieved a pixel accuracy of 92.3% and a mean Intersection over Union (IoU) of 87.6%, surpassing traditional single-sensor approaches. These results underscore the potential of fused geospatial data and AI-driven methodologies in urban mapping, providing valuable insights for urban planning and management. The implications of this research pave the way for future developments in real-time mapping and adaptive urban infrastructure planning.
A Many Objective Problem Where Crossover is Provably Indispensable
This paper addresses theory in evolutionary multiobjective optimisation (EMO) and focuses on the role of crossover operators in many-objective optimisation. The advantages of using crossover are hardly understood and rigorous runtime analyses with crossover are lagging far behind its use in practice, specifically in the case of more than two objectives. We present a many-objective problem class together with a theoretical runtime analysis of the widely used NSGA-III to demonstrate that crossover can yield an exponential speedup on the runtime. In particular, this algorithm can find the Pareto set in expected polynomial time when using crossover while without crossover it requires exponential time to even find a single Pareto-optimal point. To our knowledge, this is the first rigorous runtime analysis in many-objective optimisation demonstrating an exponential performance gap when using crossover for more than two objectives.
Graph Neural Networks Are Evolutionary Algorithms
In this paper, we reveal the intrinsic duality between graph neural networks (GNNs) and evolutionary algorithms (EAs), bridging two traditionally distinct fields. Building on this insight, we propose Graph Neural Evolution (GNE), a novel evolutionary algorithm that models individuals as nodes in a graph and leverages designed frequency-domain filters to balance global exploration and local exploitation. Through the use of these filters, GNE aggregates high-frequency (diversity-enhancing) and low-frequency (stability-promoting) information, transforming EAs into interpretable and tunable mechanisms in the frequency domain. Extensive experiments on benchmark functions demonstrate that GNE consistently outperforms state-of-the-art algorithms such as GA, DE, CMA-ES, SDAES, and RL-SHADE, excelling in complex landscapes, optimal solution shifts, and noisy environments. Its robustness, adaptability, and superior convergence highlight its practical and theoretical value. Beyond optimization, GNE establishes a conceptual and mathematical foundation linking EAs and GNNs, offering new perspectives for both fields. Its framework encourages the development of task-adaptive filters and hybrid approaches for EAs, while its insights can inspire advances in GNNs, such as improved global information propagation and mitigation of oversmoothing. GNE's versatility extends to solving challenges in machine learning, including hyperparameter tuning and neural architecture search, as well as real-world applications in engineering and operations research. By uniting the dynamics of EAs with the structural insights of GNNs, this work provides a foundation for interdisciplinary innovation, paving the way for scalable and interpretable solutions to complex optimization problems.
Automating the Search for Artificial Life with Foundation Models
Kumar, Akarsh, Lu, Chris, Kirsch, Louis, Tang, Yujin, Stanley, Kenneth O., Isola, Phillip, Ha, David
With the recent Nobel Prize awarded for radical advances in protein discovery, foundation models (FMs) for exploring large combinatorial spaces promise to revolutionize many scientific fields. Artificial Life (ALife) has not yet integrated FMs, thus presenting a major opportunity for the field to alleviate the historical burden of relying chiefly on manual design and trial-and-error to discover the configurations of lifelike simulations. This paper presents, for the first time, a successful realization of this opportunity using vision-language FMs. The proposed approach, called Automated Search for Artificial Life (ASAL), (1) finds simulations that produce target phenomena, (2) discovers simulations that generate temporally open-ended novelty, and (3) illuminates an entire space of interestingly diverse simulations. Because of the generality of FMs, ASAL works effectively across a diverse range of ALife substrates including Boids, Particle Life, Game of Life, Lenia, and Neural Cellular Automata. A major result highlighting the potential of this technique is the discovery of previously unseen Lenia and Boids lifeforms, as well as cellular automata that are open-ended like Conway's Game of Life. Additionally, the use of FMs allows for the quantification of previously qualitative phenomena in a human-aligned way. This new paradigm promises to accelerate ALife research beyond what is possible through human ingenuity alone.
Global Optimization with A Power-Transformed Objective and Gaussian Smoothing
We propose a novel method that solves global optimization problems in two steps: (1) perform a (exponential) power-$N$ transformation to the not-necessarily differentiable objective function $f$ and get $f_N$, and (2) optimize the Gaussian-smoothed $f_N$ with stochastic approximations. Under mild conditions on $f$, for any $\delta>0$, we prove that with a sufficiently large power $N_\delta$, this method converges to a solution in the $\delta$-neighborhood of $f$'s global optimum point. The convergence rate is $O(d^2\sigma^4\varepsilon^{-2})$, which is faster than both the standard and single-loop homotopy methods if $\sigma$ is pre-selected to be in $(0,1)$. In most of the experiments performed, our method produces better solutions than other algorithms that also apply smoothing techniques.
Falsification of Autonomous Systems in Rich Environments
Elimelech, Khen, Lahijanian, Morteza, Kavraki, Lydia E., Vardi, Moshe Y.
To operate autonomously, such systems and agents often rely on automated controllers, which are designed to translate a stream of sensor observations or system states into a stream of commands (controls) to execute, in order to maintain a safe behavior, or robustly perform a specified task. Traditionally, controllers had to be expertly designed, e.g., by meticulously considering physical and mechanical aspects of the system. In recent years, however, computational Neural-Network (NN) controllers have been experiencing tremendous popularity. These can handle complex, highdimensional sensor observations, such as images, and enable effective control of highly-complex dynamical systems, such as racing cars, snake robots, high Degree-of-Freedom (DoF) manipulators, and dexterous robot hands, which have been a great challenge in the controls and robotics communities. Such controllers are typically built ("trained") by compressing numerous examples ("training data") using statistical machine learning techniques, in an attempt to yield a certain behavior. Common techniques include Reinforcement Learning (RL) [2], from repeated trial-and-error control attempts, until apparent convergence to a desired behavior, and Imitation Learning [3], from demonstrations of either a human operator or a traditional controller. Unfortunately, such learning methods generally do not provide a guarantee that the resulting controller will robustly exhibit the desired behavior; hence, relying on these controllers can cause the system to suffer from unpredictable or unsafe behavior on edge cases. While there has been a recent efforts to advance controller synthesis [4-6]--that is, the automated creation of controllers that are guaranteed to comply to given specification by design--these usually fail to scale beyond simple scenarios; and, more importantly, are only certified in relation to the assumed (and often simplified) system models.
Engineering Carbon Credits Towards A Responsible FinTech Era: The Practices, Implications, and Future
Zeng, Qingwen, Xu, Hanlin, Xu, Nanjun, Salim, Flora, Gao, Junbin, Chen, Huaming
Carbon emissions significantly contribute to climate change, and carbon credits have emerged as a key tool for mitigating environmental damage and helping organizations manage their carbon footprint. Despite their growing importance across sectors, fully leveraging carbon credits remains challenging. This study explores engineering practices and fintech solutions to enhance carbon emission management. We first review the negative impacts of carbon emission non-disclosure, revealing its adverse effects on financial stability and market value. Organizations are encouraged to actively manage emissions and disclose relevant data to mitigate risks. Next, we analyze factors influencing carbon prices and review advanced prediction algorithms that optimize carbon credit purchasing strategies, reducing costs and improving efficiency. Additionally, we examine corporate carbon emission prediction models, which offer accurate performance assessments and aid in planning future carbon credit needs. By integrating carbon price and emission predictions, we propose research directions, including corporate carbon management cost forecasting. This study provides a foundation for future quantitative research on the financial and market impacts of carbon management practices and is the first systematic review focusing on computing solutions and engineering practices for carbon credits.
Survey on Abstractive Text Summarization: Dataset, Models, and Metrics
Nnadi, Gospel Ozioma, Bertini, Flavio
Readers and scholars often desire a concise summary (Too Long; Didn't Read - TL;DR) of texts to effectively prioritize information. However, creating document summaries is mentally taxing and time-consuming, especially considering the overwhelming volume of documents produced annually, as depicted in Figure 1 by [2], Figure 2, [3] reported over 100,000 scientific articles on the Corona virus pandemic in 2020, though these articles contain brief abstracts of the article, the sheer volume poses challenges for researchers and medical professionals in quickly extracting relevant knowledge on a specific topic. An automatically generated multi-document summarization could be valuable, providing readers with essential information and reducing the need to access original files unless refinement is necessary. Text summarization has garnered significant research attention, proving useful in search engines, news clustering, timeline generation, and various other applications. The objective of text summarization is to create a brief, coherent, factually consistent, and readable document that retains the essential information from the source document, whether it is a single or multi-document. In Single Document Summarization (SDS) only one input document is used, eliminating the need for additional processing to assess relationships between inputs. This method is suitable for summarizing standalone documents such as emails, legal contracts, financial reports and so on. The primary goal of Multi Document Summarization (MDS) is to gather information from several texts addressing the same topic, often composed at different times or representing diverse perspectives. The overarching objective is to produce information reports that are both succinct and comprehensive, consolidating varied opinions from documents that explore a topic through multiple viewpoints.