This paper is a submission to the Open Philanthropy AI Worldviews Contest. In it, we estimate the likelihood of transformative artificial general intelligence (AGI) by 2043 and find it to be <1%. Specifically, we argue: The bar is high: AGI as defined by the contest - something like AI that can perform nearly all valuable tasks at human cost or less - which we will call transformative AGI is a much higher bar than merely massive progress in AI, or even the unambiguous attainment of expensive superhuman AGI or cheap but uneven AGI. Many steps are needed: The probability of transformative AGI by 2043 can be decomposed as the joint probability of a number of necessary steps, which we group into categories of software, hardware, and sociopolitical factors. No step is guaranteed: For each step, we estimate a probability of success by 2043, conditional on prior steps being achieved. Many steps are quite constrained by the short timeline, and our estimates range from 16% to 95%. Therefore, the odds are low: Multiplying the cascading conditional probabilities together, we estimate that transformative AGI by 2043 is 0.4% likely. Reaching >10% seems to require probabilities that feel unreasonably high, and even 3% seems unlikely. Thoughtfully applying the cascading conditional probability approach to this question yields lower probability values than is often supposed. This framework helps enumerate the many future scenarios where humanity makes partial but incomplete progress toward transformative AGI.

As the importance of high-throughput screening (HTS) continues to grow due to its value in early stage drug discovery and data generation for training machine learning models, there is a growing need for robust methods for pre-screening compounds to identify and prevent false-positive hits. Small, colloidally aggregating molecules are one of the primary sources of false-positive hits in high-throughput screens, making them an ideal candidate to target for removal from libraries using predictive pre-screening tools. However, a lack of understanding of the causes of molecular aggregation introduces difficulty in the development of predictive tools for detecting aggregating molecules. Herein, we present an examination of the molecular features differentiating datasets of aggregating and non-aggregating molecules, as well as a machine learning approach to predicting molecular aggregation. Our method uses explainable graph neural networks and counterfactuals to reliably predict and explain aggregation, giving additional insights and design rules for future screening. The integration of this method in HTS approaches will help combat false positives, providing better lead molecules more rapidly and thus accelerating drug discovery cycles.

Hit rate is a key performance metric in predicting process product quality in integrated industrial processes. It represents the percentage of products accepted by downstream processes within a controlled range of quality. However, optimizing hit rate is a non-convex and challenging problem. To address this issue, we propose a data-driven quasi-convex approach that combines factorial hidden Markov models, multitask elastic net, and quasi-convex optimization. Our approach converts the original non-convex problem into a set of convex feasible problems, achieving an optimal hit rate. We verify the convex optimization property and quasi-convex frontier through Monte Carlo simulations and real-world experiments in steel production. Results demonstrate that our approach outperforms classical models, improving hit rates by at least 41.11% and 31.01% on two real datasets. Furthermore, the quasi-convex frontier provides a reference explanation and visualization for the deterioration of solutions obtained by conventional models.

The naphtha cracking process heavily relies on the composition of naphtha, which is a complex blend of different hydrocarbons. Predicting the naphtha composition accurately is crucial for efficiently controlling the cracking process and achieving maximum performance. Traditional methods, such as gas chromatography and true boiling curve, are not feasible due to the need for pilot-plant-scale experiments or cost constraints. In this paper, we propose a neural network framework that utilizes chemical property information to improve the performance of naphtha composition prediction. Our proposed framework comprises two parts: a Watson K factor estimation network and a naphtha composition prediction network. Both networks share a feature extraction network based on Convolutional Neural Network (CNN) architecture, while the output layers use Multi-Layer Perceptron (MLP) based networks to generate two different outputs - Watson K factor and naphtha composition. The naphtha composition is expressed in percentages, and its sum should be 100%. To enhance the naphtha composition prediction, we utilize a distillation simulator to obtain the distillation curve from the naphtha composition, which is dependent on its chemical properties. By designing a loss function between the estimated and simulated Watson K factors, we improve the performance of both Watson K estimation and naphtha composition prediction. The experimental results show that our proposed framework can predict the naphtha composition accurately while reflecting real naphtha chemical properties.

Complex Named Entity Recognition (NER) is the task of detecting linguistically complex named entities in low-context text. In this paper, we present ACLM Attention-map aware keyword selection for Conditional Language Model fine-tuning), a novel data augmentation approach based on conditional generation to address the data scarcity problem in low-resource complex NER. ACLM alleviates the context-entity mismatch issue, a problem existing NER data augmentation techniques suffer from and often generates incoherent augmentations by placing complex named entities in the wrong context. ACLM builds on BART and is optimized on a novel text reconstruction or denoising task - we use selective masking (aided by attention maps) to retain the named entities and certain keywords in the input sentence that provide contextually relevant additional knowledge or hints about the named entities. Compared with other data augmentation strategies, ACLM can generate more diverse and coherent augmentations preserving the true word sense of complex entities in the sentence. We demonstrate the effectiveness of ACLM both qualitatively and quantitatively on monolingual, cross-lingual, and multilingual complex NER across various low-resource settings. ACLM outperforms all our neural baselines by a significant margin (1%-36%). In addition, we demonstrate the application of ACLM to other domains that suffer from data scarcity (e.g., biomedical). In practice, ACLM generates more effective and factual augmentations for these domains than prior methods. Code: https://github.com/Sreyan88/ACLM

In quality control, microstructures are investigated rigorously to ensure structural integrity, exclude the presence of critical volume defects, and validate the formation of the target microstructure. For quenched, hierarchically-structured steels, the morphology of the bainitic and martensitic microstructures are of major concern to guarantee the reliability of the material under service conditions. Therefore, industries conduct small sample-size inspections of materials cross-sections through metallographers to validate the needle morphology of such microstructures. We demonstrate round-robin test results revealing that this visual grading is afflicted by pronounced subjectivity despite the thorough training of personnel. Instead, we propose a deep learning image classification approach that distinguishes steels based on their microstructure type and classifies their needle length alluding to the ISO 643 grain size assessment standard. This classification approach facilitates the reliable, objective, and automated classification of hierarchically structured steels. Specifically, an accuracy of 96% and roughly 91% is attained for the distinction of martensite/bainite subtypes and needle length, respectively. This is achieved on an image dataset that contains significant variance and labeling noise as it is acquired over more than ten years from multiple plants, alloys, etchant applications, and light optical microscopes by many metallographers (raters). Interpretability analysis gives insights into the decision-making of these models and allows for estimating their generalization capability.

The captivating realm of Minecraft has attracted substantial research interest in recent years, serving as a rich platform for developing intelligent agents capable of functioning in open-world environments. However, the current research landscape predominantly focuses on specific objectives, such as the popular "ObtainDiamond" task, and has not yet shown effective generalization to a broader spectrum of tasks. Furthermore, the current leading success rate for the "ObtainDiamond" task stands at around 20%, highlighting the limitations of Reinforcement Learning (RL) based controllers used in existing methods. To tackle these challenges, we introduce Ghost in the Minecraft (GITM), a novel framework integrates Large Language Models (LLMs) with text-based knowledge and memory, aiming to create Generally Capable Agents (GCAs) in Minecraft. These agents, equipped with the logic and common sense capabilities of LLMs, can skillfully navigate complex, sparse-reward environments with text-based interactions. We develop a set of structured actions and leverage LLMs to generate action plans for the agents to execute. The resulting LLM-based agent markedly surpasses previous methods, achieving a remarkable improvement of +47.5% in success rate on the "ObtainDiamond" task, demonstrating superior robustness compared to traditional RL-based controllers. Notably, our agent is the first to procure all items in the Minecraft Overworld technology tree, demonstrating its extensive capabilities. GITM does not need any GPU for training, but a single CPU node with 32 CPU cores is enough. This research shows the potential of LLMs in developing capable agents for handling long-horizon, complex tasks and adapting to uncertainties in open-world environments. See the project website at https://github.com/OpenGVLab/GITM.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

The integration of artificial intelligence and science has resulted in substantial progress in computational chemistry methods for the design and discovery of novel catalysts. Nonetheless, the challenges of electrocatalytic reactions and developing a large-scale language model in catalysis persist, and the recent success of ChatGPT's (Chat Generative Pre-trained Transformer) few-shot methods surpassing BERT (Bidirectional Encoder Representation from Transformers) underscores the importance of addressing limited data, expensive computations, time constraints and structure-activity relationship in research. Hence, the development of few-shot techniques for catalysis is critical and essential, regardless of present and future requirements. This paper introduces the Few-Shot Open Catalyst Challenge 2023, a competition aimed at advancing the application of machine learning technology for predicting catalytic reactions on catalytic surfaces, with a specific focus on dual-atom catalysts in hydrogen peroxide electrocatalysis. To address the challenge of limited data in catalysis, we propose a machine learning approach based on MLP-Like and a framework called Catalysis Distillation Graph Neural Network (CDGNN). Our results demonstrate that CDGNN effectively learns embeddings from catalytic structures, enabling the capture of structure-adsorption relationships. This accomplishment has resulted in the utmost advanced and efficient determination of the reaction pathway for hydrogen peroxide, surpassing the current graph neural network approach by 16.1%.. Consequently, CDGNN presents a promising approach for few-shot learning in catalysis.

Despite a growing interest in diffusion-based language models, existing work has not shown that these models can attain nontrivial likelihoods on standard language modeling benchmarks. In this work, we take the first steps towards closing the likelihood gap between autoregressive and diffusion-based language models, with the goal of building and releasing a diffusion model which outperforms a small but widely-known autoregressive model. We pursue this goal through algorithmic improvements, scaling laws, and increased compute. On the algorithmic front, we introduce several methodological improvements for the maximum-likelihood training of diffusion language models. We then study scaling laws for our diffusion models and find compute-optimal training regimes which differ substantially from autoregressive models. Using our methods and scaling analysis, we train and release Plaid 1B, a large diffusion language model which outperforms GPT-2 124M in likelihood on benchmark datasets and generates fluent samples in unconditional and zero-shot control settings.