Human-centered AI is the initiative at the intersection of the fields of artificial intelligence (AI) and human-computer interaction (HCI) to develop AI systems in a way that prioritizes human values, needs, and general flourishing. Emphasis is placed on the recognition that artificial intelligence systems are rapidly changing, and will continue to influence, many aspects of the human experience, in areas ranging from scientific inquiry, governance and policy, labor and the economy, and creative expression, with an aim set to adapt current developments and guide future developments on a trajectory which is most beneficial to the human population at large, with the goal of augmenting human intelligence and capacities across these areas, as opposed to replacing them. Particular attention is paid to mitigating negative effects of AI automation on the livelihoods of the labor force, the use of AI in healthcare fields, and imbuing AI systems with societal values. Human-centered AI is linked to related endeavors in AI alignment and AI safety, but while these fields primarily focus on mitigating risks posed by AI that is unaligned to human values and/or uncontrollable AI self-development, human-centered AI places significant focus in exploring how AI systems can augment human capacities and serve as collaborators. == Conceptual history == The importance of the alignment of artificial intelligence development towards human values in some sense predates artificial intelligence itself, as before the modern conception of artificial intelligence as coined at the 1956 Dartmouth Workshop, the conception of robots as constructed, autonomous agents entered the cultural consciousness as early as the 1920s, with Karel Capek's Rossum's Universal Robots. The imagined issues relating to robots' aims and values requiring intentional alignment and direction with those of humans followed soon after, most widely known from science fiction author Isaac Asimov’s Three Laws of Robotics, dating to his 1942 short story “Runaround”. Two of the three eponymous laws are directly concerned with robots’ interaction with and positioned deference towards humans, and have in recent times been reexamined in the face of modern AI. In 1985, after artificial intelligence research had taken off and its effects were more acutely conceptualized, Asimov added a Rule Zero, treating robots' relationship with humanity as a whole, distinct from individual humans. While modern artificial intelligence is largely distinct from robotics, the conceptualization of both robots and AI systems as autonomous agents positions this as a foundation for conceptions of human-centered AI. Aside from robots, artificially intelligent autonomous agents in interaction with humans have been conceived of for at least 75 years. In 1950, Alan Turing published his famous "Imitation Game", often also called the Turing Test, a thought experiment that uses human-machine interaction as an assessor for the intelligence of a system. In recent times, artificial intelligence researchers such as Stanford's Erik Brynjolfsson have conceived of rapid AI development leading to a so-called "Turing Trap". == Augmentation and automation == A major stated aim of human-centered AI is to promote the development of AI in ways that augment human capabilities, rather than replacing them. To this end, organizations and initiatives that take a human-centered approach to AI development focus on frameworks that encourage collaboration between humans and artificial intelligence systems to build towards even greater progress, rather than attempting to automate tasks currently handled by humans. Such avenues include everything from data visualization for big data, allowing human engineers to better understand extremely large datasets, allowing for the design of better machine learning models to handle them, to AI-powered sensors to monitor vitals, allowing for better responsiveness from healthcare providers. Many human-centered AI initiatives often position it as a better alternative to the apparent mainstream in AI development, which is primarily concerned with automation. Driven by the pressures of the market economy, AI development that does replace tasks currently performed by humans with automated processes is incentivized, as it allows for greater profit margins; this often comes at the detriment of the human whose performance is replaced, thus leading to an environment wherein human workers are outcompeted by AI systems across various service-sector and technology-based industries. At the same time, automation and augmentation are not always incompatible; a major aim of human-centered AI is towards the automation of rote tasks that would otherwise hinder a human’s productivity or creativity, freeing them to direct their energy and intelligence towards higher-level tasks, thus achieving augmentation through automation. Empirical research in pharmaceutical sales has shown that a human-centered implementation - where work procedures, training, and incentives are designed around individuals' cognitive needs - improves augmentation performance, while implementation without such adaptation can worsen outcomes relative to a legacy system. == Research == Much of the work done on human-centered AI comes from research institutes, within universities, companies, and as freestanding organizations. The Stanford Institute for Human-Centered AI (abbreviated to HAI) is one such group, engaging academics, industry professionals, and policymakers centered in Stanford University to conduct research and inform policy in various areas in human-centered AI, including on aspects of the intelligence itself, augmentation, and on measuring the impacts of AI systems on sociopolitcal and cultural institutions. Similar groups exist at other universities, including the Chicago Human + AI (CHAI) Lab at the University of Chicago, the HCAI@GU group at the University of Gothenburg, and the Human-Centered AI (HAI) Lab at the University of Oxford. Outside of the academy, companies such as IBM have research initiatives dedicated to advancements in human-centered AI. At Kenyon College, the Integrated Program for Humane Studies (IPHS) launched a human-centered AI program in 2016 integrating artificial intelligence research with humanities and social science inquiry. This approach treats computation and humanistic scholarship as a single unified field of research rather than as separate disciplines requiring collaboration. The program's researchers have published in both AI venues (such as the International Conference on Machine Learning and Frontiers of Computer Science) and humanities journals (such as PMLA and Poetics Today), and the lab was selected in December 2025 by Schmidt Sciences for its Humanities and AI Virtual Institute to apply AI methods to cultural heritage preservation.
Machine-learned interatomic potential
Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed using machine learning. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies. These potentials are referred to as MLIPs or MLPs. Such machine learning potentials promised to fill the gap between density functional theory, a highly accurate but computationally intensive modelling method, and empirically derived or intuitively-approximated potentials, which were far lighter computationally but substantially less accurate. Improvements in artificial intelligence technology heightened the accuracy of MLPs while lowering their computational cost, increasing the role of machine learning in fitting potentials. Machine learning potentials began by using neural networks to tackle low-dimensional systems. While promising, these models could not systematically account for interatomic energy interactions; they could be applied to small molecules in a vacuum, or molecules interacting with frozen surfaces, but not much else – and even in these applications, the models often relied on force fields or potentials derived empirically or with simulations. These models thus remained confined to academia. Modern neural networks construct highly accurate and computationally light potentials, as theoretical understanding of materials science was increasingly built into their architectures and preprocessing. Almost all are local, accounting for all interactions between an atom and its neighbor up to some cutoff radius. There exist some nonlocal models, but these have been experimental for almost a decade. For most systems, reasonable cutoff radii enable highly accurate results. Almost all neural networks intake atomic coordinates and output potential energies. For some, these atomic coordinates are converted into atom-centered symmetry functions. From this data, a separate atomic neural network is trained for each element; each atomic network is evaluated whenever that element occurs in the given structure, and then the results are pooled together at the end. This process – in particular, the atom-centered symmetry functions which convey translational, rotational, and permutational invariances – has greatly improved machine learning potentials by significantly constraining the neural network search space. Other models use a similar process but emphasize bonds over atoms, using pair symmetry functions and training one network per atom pair. Other models to learn their own descriptors rather than using predetermined symmetry-dictating functions. These models, called message-passing neural networks (MPNNs), are graph neural networks. Treating molecules as three-dimensional graphs (where atoms are nodes and bonds are edges), the model takes feature vectors describing the atoms as input, and iteratively updates these vectors as information about neighboring atoms is processed through message functions and convolutions. These feature vectors are then used to predict the final potentials. The flexibility of this method often results in stronger, more generalizable models. In 2017, the first-ever MPNN model (a deep tensor neural network) was used to calculate the properties of small organic molecules. == Gaussian Approximation Potential (GAP) == One popular class of machine-learned interatomic potential is the Gaussian Approximation Potential (GAP), which combines compact descriptors of local atomic environments with Gaussian process regression to machine learn the potential energy surface of a given system. To date, the GAP framework has been used to successfully develop a number of MLIPs for various systems, including for elemental systems such as carbon, silicon, phosphorus, and tungsten, as well as for multicomponent systems such as Ge2Sb2Te5 and austenitic stainless steel, Fe7Cr2Ni. == Equivariant graph neural networks == A significant limitation of early MPNNs was that they were not inherently equivariant to rotations and reflections of atomic structures — meaning predictions could change depending on how a molecule was oriented in space. Beginning around 2021, a new class of models addressed this by incorporating equivariance directly into the message-passing layers using spherical harmonics and irreducible representations. Notable examples include NequIP (2021), MACE (2022), and GemNet-OC (2022). These equivariant architectures proved substantially more data-efficient and accurate than their predecessors, and became the dominant paradigm for high-accuracy MLIPs. == Universal MLIPs and large-scale datasets == Early MLIPs were system-specific, trained on a few thousand structures of a single material. A major shift occurred with the creation of large, chemically diverse datasets enabling models that generalize across many elements, bonding environments, and application domains — so-called universal MLIPs. A key driver was the Open Catalyst Project (OC20, OC22), a collaboration between Meta AI (FAIR) and Carnegie Mellon University launched in 2020. OC20 comprises approximately 1.3 million DFT relaxations across 82 elements, designed to accelerate the discovery of catalysts for renewable energy applications. It was among the first datasets large enough to train GNNs that generalize across diverse chemical systems, and established a widely-used benchmark for the field. A subsequent dataset, Open Direct Air Capture (OpenDAC 2023 and OpenDAC 2025), applied the same approach to carbon capture, providing a large computational database of metal-organic frameworks and sorbent candidates evaluated for CO₂ capture, generated using nearly 400 million CPU hours of quantum chemistry calculations in collaboration with Georgia Tech. These datasets revealed a new challenge: the GNN architectures most effective for atomic simulations were memory-intensive, as they model higher-order interactions between triplets or quadruplets of atoms, making it difficult to scale model size. Graph Parallelism, introduced by Sriram et al. (ICLR 2022), addressed this by distributing a single input graph across multiple GPUs — a distinct strategy from data parallelism (which distributes training examples) or model parallelism (which distributes layers). This enabled training GNNs with hundreds of millions to billions of parameters for the first time. Building on these foundations, Meta FAIR released the Universal Model for Atoms (UMA) in 2025, trained on approximately 500 million unique 3D atomic structures spanning molecules, materials, and catalysts — the largest training run to date for an MLIP. UMA introduced a Mixture of Linear Experts (MoLE) architecture, enabling one model to learn from datasets generated by different DFT codes and settings without significant inference overhead. It matches or surpasses specialized models across catalysis, materials, and molecular benchmarks without task-specific fine-tuning, and has been described as marking a "pre/post-UMA" divide in the field. == Applications == Catalyst discovery: MLIPs have significantly accelerated the computational screening of heterogeneous catalysts by replacing expensive DFT relaxations with fast neural network surrogates. The Open Catalyst Project explicitly targets this application, aiming to identify new catalysts for green hydrogen production and other renewable energy reactions. Carbon capture: The OpenDAC project applies universal MLIPs to screening sorbent materials for direct air capture of CO₂, a key technology for climate change mitigation. AI-accelerated screening allows evaluation of orders of magnitude more candidate materials than traditional DFT workflows. Drug discovery and molecular design: MLIPs are increasingly used in pharmaceutical research to model molecular conformations and binding energies. The Open Molecules 2025 (OMol25) dataset, released by Meta FAIR in 2025, provides high-accuracy calculations for a large set of molecular systems to support this use case. Materials discovery: Universal MLIPs enable high-throughput screening of novel inorganic materials, including battery electrolytes, semiconductors, and superconductors, by rapidly estimating stability and properties across large chemical spaces.
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Empirical dynamic modeling
Empirical dynamic modeling (EDM) is a framework for analysis and prediction of nonlinear dynamical systems. Applications include population dynamics, ecosystem service, medicine, neuroscience, dynamical systems, geophysics, and human-computer interaction. EDM was originally developed by Robert May and George Sugihara. It can be considered a methodology for data modeling, predictive analytics, dynamical system analysis, machine learning and time series analysis. == Description == Mathematical models have tremendous power to describe observations of real-world systems. They are routinely used to test hypothesis, explain mechanisms and predict future outcomes. However, real-world systems are often nonlinear and multidimensional, in some instances rendering explicit equation-based modeling problematic. Empirical models, which infer patterns and associations from the data instead of using hypothesized equations, represent a natural and flexible framework for modeling complex dynamics. Donald DeAngelis and Simeon Yurek illustrated that canonical statistical models are ill-posed when applied to nonlinear dynamical systems. A hallmark of nonlinear dynamics is state-dependence: system states are related to previous states governing transition from one state to another. EDM operates in this space, the multidimensional state-space of system dynamics rather than on one-dimensional observational time series. EDM does not presume relationships among states, for example, a functional dependence, but projects future states from localised, neighboring states. EDM is thus a state-space, nearest-neighbors paradigm where system dynamics are inferred from states derived from observational time series. This provides a model-free representation of the system naturally encompassing nonlinear dynamics. A cornerstone of EDM is recognition that time series observed from a dynamical system can be transformed into higher-dimensional state-spaces by time-delay embedding with Takens's theorem. The state-space models are evaluated based on in-sample fidelity to observations, conventionally with Pearson correlation between predictions and observations. == Methods == Primary EDM algorithms include Simplex projection, Sequential locally weighted global linear maps (S-Map) projection, Multivariate embedding in Simplex or S-Map, Convergent cross mapping (CCM), and Multiview Embeding, described below. Nearest neighbors are found according to: NN ( y , X , k ) = ‖ X N i E − y ‖ ≤ ‖ X N j E − y ‖ if 1 ≤ i ≤ j ≤ k {\displaystyle {\text{NN}}(y,X,k)=\|X_{N_{i}}^{E}-y\|\leq \|X_{N_{j}}^{E}-y\|{\text{ if }}1\leq i\leq j\leq k} === Simplex === Simplex projection is a nearest neighbor projection. It locates the k {\displaystyle k} nearest neighbors to the location in the state-space from which a prediction is desired. To minimize the number of free parameters k {\displaystyle k} is typically set to E + 1 {\displaystyle E+1} defining an E + 1 {\displaystyle E+1} dimensional simplex in the state-space. The prediction is computed as the average of the weighted phase-space simplex projected T p {\displaystyle Tp} points ahead. Each neighbor is weighted proportional to their distance to the projection origin vector in the state-space. Find k {\displaystyle k} nearest neighbor: N k ← NN ( y , X , k ) {\displaystyle N_{k}\gets {\text{NN}}(y,X,k)} Define the distance scale: d ← ‖ X N 1 E − y ‖ {\displaystyle d\gets \|X_{N_{1}}^{E}-y\|} Compute weights: For{ i = 1 , … , k {\displaystyle i=1,\dots ,k} } : w i ← exp ( − ‖ X N i E − y ‖ / d ) {\displaystyle w_{i}\gets \exp(-\|X_{N_{i}}^{E}-y\|/d)} Average of state-space simplex: y ^ ← ∑ i = 1 k ( w i X N i + T p ) / ∑ i = 1 k w i {\displaystyle {\hat {y}}\gets \sum _{i=1}^{k}\left(w_{i}X_{N_{i}+T_{p}}\right)/\sum _{i=1}^{k}w_{i}} === S-Map === S-Map extends the state-space prediction in Simplex from an average of the E + 1 {\displaystyle E+1} nearest neighbors to a linear regression fit to all neighbors, but localised with an exponential decay kernel. The exponential localisation function is F ( θ ) = exp ( − θ d / D ) {\displaystyle F(\theta )={\text{exp}}(-\theta d/D)} , where d {\displaystyle d} is the neighbor distance and D {\displaystyle D} the mean distance. In this way, depending on the value of θ {\displaystyle \theta } , neighbors close to the prediction origin point have a higher weight than those further from it, such that a local linear approximation to the nonlinear system is reasonable. This localisation ability allows one to identify an optimal local scale, in-effect quantifying the degree of state dependence, and hence nonlinearity of the system. Another feature of S-Map is that for a properly fit model, the regression coefficients between variables have been shown to approximate the gradient (directional derivative) of variables along the manifold. These Jacobians represent the time-varying interaction strengths between system variables. Find k {\displaystyle k} nearest neighbor: N ← NN ( y , X , k ) {\displaystyle N\gets {\text{NN}}(y,X,k)} Sum of distances: D ← 1 k ∑ i = 1 k ‖ X N i E − y ‖ {\displaystyle D\gets {\frac {1}{k}}\sum _{i=1}^{k}\|X_{N_{i}}^{E}-y\|} Compute weights: For{ i = 1 , … , k {\displaystyle i=1,\dots ,k} } : w i ← exp ( − θ ‖ X N i E − y ‖ / D ) {\displaystyle w_{i}\gets \exp(-\theta \|X_{N_{i}}^{E}-y\|/D)} Reweighting matrix: W ← diag ( w i ) {\displaystyle W\gets {\text{diag}}(w_{i})} Design matrix: A ← [ 1 X N 1 X N 1 − 1 … X N 1 − E + 1 1 X N 2 X N 2 − 1 … X N 2 − E + 1 ⋮ ⋮ ⋮ ⋱ ⋮ 1 X N k X N k − 1 … X N k − E + 1 ] {\displaystyle A\gets {\begin{bmatrix}1&X_{N_{1}}&X_{N_{1}-1}&\dots &X_{N_{1}-E+1}\\1&X_{N_{2}}&X_{N_{2}-1}&\dots &X_{N_{2}-E+1}\\\vdots &\vdots &\vdots &\ddots &\vdots \\1&X_{N_{k}}&X_{N_{k}-1}&\dots &X_{N_{k}-E+1}\end{bmatrix}}} Weighted design matrix: A ← W A {\displaystyle A\gets WA} Response vector at T p {\displaystyle Tp} : b ← [ X N 1 + T p X N 2 + T p ⋮ X N k + T p ] {\displaystyle b\gets {\begin{bmatrix}X_{N_{1}+T_{p}}\\X_{N_{2}+T_{p}}\\\vdots \\X_{N_{k}+T_{p}}\end{bmatrix}}} Weighted response vector: b ← W b {\displaystyle b\gets Wb} Least squares solution (SVD): c ^ ← argmin c ‖ A c − b ‖ 2 2 {\displaystyle {\hat {c}}\gets {\text{argmin}}_{c}\|Ac-b\|_{2}^{2}} Local linear model c ^ {\displaystyle {\hat {c}}} is prediction: y ^ ← c ^ 0 + ∑ i = 1 E c ^ i y i {\displaystyle {\hat {y}}\gets {\hat {c}}_{0}+\sum _{i=1}^{E}{\hat {c}}_{i}y_{i}} === Multivariate Embedding === Multivariate Embedding recognizes that time-delay embeddings are not the only valid state-space construction. In Simplex and S-Map one can generate a state-space from observational vectors, or time-delay embeddings of a single observational time series, or both. === Convergent Cross Mapping === Convergent cross mapping (CCM) leverages a corollary to the Generalized Takens Theorem that it should be possible to cross predict or cross map between variables observed from the same system. Suppose that in some dynamical system involving variables X {\displaystyle X} and Y {\displaystyle Y} , X {\displaystyle X} causes Y {\displaystyle Y} . Since X {\displaystyle X} and Y {\displaystyle Y} belong to the same dynamical system, their reconstructions (via embeddings) M x {\displaystyle M_{x}} , and M y {\displaystyle M_{y}} , also map to the same system. The causal variable X {\displaystyle X} leaves a signature on the affected variable Y {\displaystyle Y} , and consequently, the reconstructed states based on Y {\displaystyle Y} can be used to cross predict values of X {\displaystyle X} . CCM leverages this property to infer causality by predicting X {\displaystyle X} using the M y {\displaystyle M_{y}} library of points (or vice versa for the other direction of causality), while assessing improvements in cross map predictability as larger and larger random samplings of M y {\displaystyle M_{y}} are used. If the prediction skill of X {\displaystyle X} increases and saturates as the entire M y {\displaystyle M_{y}} is used, this provides evidence that X {\displaystyle X} is casually influencing Y {\displaystyle Y} . === Multiview Embedding === Multiview Embedding is a Dimensionality reduction technique where a large number of state-space time series vectors are combitorially assessed towards maximal model predictability. == Extensions == Extensions to EDM techniques include: Generalized Theorems for Nonlinear State Space Reconstruction Extended Convergent Cross Mapping Dynamic stability S-Map regularization Visual analytics with EDM Convergent Cross Sorting Expert system with EDM hybrid Sliding windows based on the extended convergent cross-mapping Empirical Mode Modeling Accounting for missing data and variable step sizes Accounting for observation noise Hierarchical Bayesian EDM via Gaussian processes Intelligent and Adaptive Control Optimal control via Empirical dynamic programming Multiview distance regularised S-map
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