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Publications
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorpor… (voir plus)ate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this pa… (voir plus)per we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.
Neural Temporal Point Processes (TPPs) have emerged as the primary framework for predicting sequences of events that occur at irregular time… (voir plus) intervals, but their sequential nature can hamper performance for long-horizon forecasts. To address this, we introduce a novel approach that incorporates a diffusion generative model. The model facilitates sequence-to-sequence prediction, allowing multi-step predictions based on historical event sequences. In contrast to previous approaches, our model directly learns the joint probability distribution of types and inter-arrival times for multiple events. This allows us to fully leverage the high dimensional modeling capability of modern generative models. Our model is composed of two diffusion processes, one for the time intervals and one for the event types. These processes interact through their respective denoising functions, which can take as input intermediate representations from both processes, allowing the model to learn complex interactions. We demonstrate that our proposal outperforms state-of-the-art baselines for long-horizon forecasting of TPP.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
Preparation requires technical research and development, as well as adaptive, proactive governance Artificial intelligence (AI) is progressi… (voir plus)ng rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI’s impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI (1), there is a lack of consensus about how to manage them. Society’s response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness and barely address autonomous systems. Drawing on lessons learned from other safety-critical technologies, we outline a comprehensive plan that combines technical research and development (R&D) with proactive, adaptive governance mechanisms for a more commensurate preparation.
In this short consensus paper, we outline risks from upcoming, advanced AI systems. We examine large-scale social harms and malicious uses, … (voir plus)as well as an irreversible loss of human control over autonomous AI systems. In light of rapid and continuing AI progress, we propose priorities for AI R&D and governance.
