Automates building structural design with reduced mass and carbon footprint.
problem Time-consuming and laborious manual design process for buildings.
method Formulated building structures as graphs, trained end-to-end pipeline with a differentiable simulator.
result Optimal structural designs comparable to GA, with reduced building mass and carbon footprint.
This work introduces benchmarks for evaluating nanophotonic structures in design simulations.
problem Design and understanding of nanophotonic structures for various applications.
method Development of frameworks and benchmarks for evaluating nanophotonic structures in parametric design problems.
result Strategic use of evaluation fidelity in enhancing structure designs.
This research optimizes plate structures to reduce vibrations in vehicles and aircraft.
problem Minimizing structural vibrations in engineering systems for improved passenger comfort.
method Guided flow matching design optimization integrating generative flow matching and surrogate model.
result Generated plate designs with reduced vibrations compared to random search and other methods.
Generative neural network designs novel 3D molecules with specified properties.
problem Designing molecules with desired properties in chemistry.
method Conditional generative neural network for 3D molecular structures.
result Demonstrated utility in generating novel molecules with specified motifs or composition.
New method steers protein design towards desired properties.
problem Challenges in designing proteins with specific structures and properties.
method Feynman-Kac framework applied to RFdiffusion models with guiding potentials.
result Significant improvement in predicted interface energetics and binder designability.
New method designs multilayer nanoparticles using AI.
problem Difficult to design multilayer nanoparticles by trial and error.
method Combines genetic algorithm and neural network for inverse design.
result Successfully designs multilayer nanoparticles efficiently.
New method learns diverse protein scaffolds for motif design.
problem Designing long, diverse protein scaffolds for specific motifs.
method E(3)-equivariant graph neural network for diffusion modeling.
result First to guarantee conditional sampling from diffusion models.
Paper proposes a holistic optimization for civil structures considering uncertainties.
problem Designing civil structures requires integration of material and structural design.
method Holistic optimization combining concrete mixture design and structural simulations.
result Inverted workflow allows consideration of new mixtures and uncertainties.
In many reinforcement learning tasks, the goal is to learn a policy to manipulate an agent, whose design is fixed, to maximize some notion of cumulative reward. The design of the agent's physical structure is rarely optimized for the task at hand. In this work, we explore the possibility of learning a version of the ag…
Develops a framework to analyze financial structures.
problem Difficulty in systematic analysis, comparison, and verification of financial structures.
method Formalizes financial structures as structured allocation systems with explicit allocation operators.
result Specifies inputs, structural requirements, and feasibility restrictions for financial structures.
Develops experimental design for discovering missing physics in bioreactors.
problem Discovering missing physics in incomplete model structures of process systems.
method Combines universal differential equations and symbolic regression with sequential experimental design.
result Successfully recovered true model structure of a bioreactor using machine learning techniques.
LOOCV is often useful for analyzing small, structured experimental designs.
problem The effectiveness of cross-validation in analyzing designed experiments.
method Empirical study comparing LOOCV and other model selection methods.
result LOOCV is often useful in the analysis of small, structured experimental designs.
NucleusDiff models atomic nuclei interactions to prevent separation violations in drug design.
problem Maintaining minimum pairwise distance between atoms to avoid separation violations in drug design.
method Enforces distance constraint between atomic nuclei and manifolds in a diffusion model.
result Reduces separation violations by up to 100.00% and enhances binding affinity by up to 22.16%.
Unified framework designs LK structures using integer twists on non-manifold meshes.
problem Binary twisting limits topological possibilities and structural behaviors.
method Generalizes twist formulation to arbitrary integer labels for non-manifold meshes.
result Integer twists enable full connectivity and dynamic folding/articulation.
Designing RNA molecules has garnered recent interest in medicine, synthetic biology, biotechnology and bioinformatics since many functional RNA molecules were shown to be involved in regulatory processes for transcription, epigenetics and translation. Since an RNA's function depends on its structural properties, the RN…
Unified model learns from proteins and ligands for drug design.
problem Disjoint data sources and modeling assumptions limit joint use of structure- and ligand-based drug design.
method Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe)
result Unified model achieves competitive zero-shot virtual screening performance and state-of-the-art ligand-conditioned pocket selection.
A data-driven approach predicts morphological development under structural instability.
problem Understanding and predicting spatiotemporal complexities of morphogenesis under structural instability.
method Machine-learning framework based on physical modeling of morphogenesis.
result Identification of key bifurcation characteristics and prediction of history-dependent development.
Innovative ball bearing converts rotary to reciprocating motion.
problem Designing efficient motion conversion mechanisms.
method Closed curve envelopment theory and diameter-stroke ratio concept.
result Compact and vibration-reduced ball bearing design.
New definition of interpretability makes model design more actionable.
problem Current definitions of interpretability are not actionable and inform users poorly.
method Proposes a new definition of interpretability that is general, simple, and actionable.
result New definition reveals necessary properties for designing interpretable models.
Deep learning models enhance engineering design automation.
problem Design optimization and customization across various industries.
method Leveraging deep neural networks, GANs, VAEs, and DRL for design synthesis.
result Recent advances in DGMs show promise in structural optimization, materials design, and shape synthesis.
We introduce a method to design lightweight shell objects that are structurally robust under the external forces they may experience during use. Given an input 3D model and a general description of the external forces, our algorithm generates a structurally-sound minimum weight shell object. Our approach works by alter…
We create a formal framework for the design of informative securities in prediction markets. These securities allow a market organizer to infer the likelihood of events of interest as well as if he knew all of the traders' private signals. We consider the design of markets that are always informative, markets that are …
This work considers an estimation task in compressive sensing, where the goal is to estimate an unknown signal from compressive measurements that are corrupted by additive pre-measurement noise (interference, or clutter) as well as post-measurement noise, in the specific setting where some (perhaps limited) prior knowl…
New DR algorithm preserves both local and global structure.
problem Trade-off between preserving local and global structure in DR methods.
method Analysis of existing DR methods and design principles for loss functions.
result Design of PaCMAP algorithm that preserves both local and global structure.
Paper proposes a new method to optimize robot body structure and control policy.
problem Optimizing robot body structure and control policy in a coupled manner.
method Revisits co-design problem as a Stackelberg game, incorporating control adaptation dynamics.
result Stackelberg PPO outperforms standard PPO in stability and performance.
Paper proposes efficient optimizers for large language models with fast convergence and low memory usage.
problem Designing efficient optimizers for large language models with low-memory requirements and fast convergence.
method Structured Fisher information matrix approximation and low-rank extension framework.
result New optimizers (RACS and Alice) achieve better convergence and lower memory usage than existing methods.
A framework for faster, better infographic design by non-experts and experts alike.
problem Designing infographics is time-consuming and tedious for non-experts and even professionals.
method Semi-automated infographic framework for structured and flow-based designs, including automatic design ranking and customization options.
result Designers from all expertise levels can generate generic infographic designs faster than existing methods while maintaining quality.
PGEL learns embeddings to diversify protein motifs while maintaining biological function.
problem Generating diverse protein structures while preserving biological function.
method Embedding learning framework that enhances motif diversity in a diffusion model's frozen denoiser.
result PGEL achieves greater structural diversity, better designability, and improved self-consistency compared to partial diffusion.
MoleculeSTM learns from molecule structures and texts for better drug design.
problem Lack of integration between chemical structures and textual knowledge in AI drug discovery.
method Jointly learns chemical structures and texts via contrastive learning, using a large dataset.
result MoleculeSTM achieves state-of-the-art performance in zero-shot tasks like structure-text retrieval and molecule editing.
Randomization is minimax-optimal for variance in experimental design, even with structure.
problem Designing optimal randomized experiments for variance minimization.
method Analyzing permutation symmetric and non-symmetric sets of outcomes, proposing inference-constrained MSOD.
result Randomization is minimax-optimal for variance, even with structure, and requires uniformity constraints for Fisher's exact test.
Optimizes intervention design for causal discovery using integer programming.
problem Identifying causal structures from observational data due to confounding variables.
method Uses integer programming to design minimal intervention sets for causal structure identifiability.
result Provides exact and modular solutions adaptable to various experimental settings and constraints.
CogMol designs novel drug-like molecules for SARS-CoV-2 targets.
problem Designing efficient drugs for novel viral proteins.
method End-to-end framework combining VAE, controlled sampling, and predictors.
result Highly selective and affinity molecules for SARS-CoV-2 targets.
This work improves algorithm design for structured Pfaffian settings.
problem Designing algorithms for specific application domains with theoretical guarantees.
method Data-driven algorithm design using hyperparameter tuning and learning guarantees.
result Introduced the Pfaffian GJ framework for providing learning guarantees for Pfaffian function classes.
Improved 3D generative models for drug design reduce bias and enhance data efficiency.
problem Data sparsity and bias in 3D molecular design models.
method Multi-level contrastive learning protocol for bias control and data efficiency.
result Hierarchical generative models that are topologically unbiased and explainable.
Study designs experiments to identify causal graph structure with cycles and latent confounders.
problem Identify causal graph structure with cycles and latent confounders.
method Established lower bounds, developed CI and do see tests algorithms, and proved tightness.
result Proposed algorithms can recover all causal edges except for double adjacent bidirected edges.
Topology design optimization offers tremendous opportunity in design and manufacturing freedoms by designing and producing a part from the ground-up without a meaningful initial design as required by conventional shape design optimization approaches. Ideally, with adequate problem statements, to formulate and solve the…
Structural optimization is a popular method for designing objects such as bridge trusses, airplane wings, and optical devices. Unfortunately, the quality of solutions depends heavily on how the problem is parameterized. In this paper, we propose using the implicit bias over functions induced by neural networks to impro…
Bayesian-guided method selects optimal design from large candidate pool.
problem Optimizing complex structures with high-fidelity evaluations.
method Bayesian active learning with surrogate modeling.
result Optimal design identified with minimal oracle evaluations.
Bayesian optimization reduces materials design costs by 10x.
problem Expensive materials design search space with mixed variables.
method Uncertainty-aware machine learning models for mixed numerical and categorical variables.
result Frequentist and Bayesian models perform differently in mixed-variable BO.
In this paper, we model Density Evolution (DE) using Recurrent Neural Networks (RNNs) with the aim of designing capacity-approaching Irregular Low-Density Parity-Check (LDPC) codes for binary erasure channels. In particular, we present a method for determining the coefficients of the degree distributions, characterizin…
Deep neural networks (DNNs) have been employed for designing wireless networks in many aspects, such as transceiver optimization, resource allocation, and information prediction. Existing works either use fully-connected DNN or the DNNs with specific structures that are designed in other domains. In this paper, we show…
Unified framework for modeling hierarchical spaces in design problems.
problem Challenges in modeling hierarchical, conditional, heterogeneous, or tree-structured domains.
method Unified framework combining feature modeling and graph theory, introducing meta and partially-decreed variables.
result Demonstrated effectiveness on complex system design problems, including neural networks and green-aircraft.
A key phase in the bridge design process is the selection of the structural system. Due to budget and time constraints, engineers typically rely on engineering judgment and prior experience when selecting a structural system, often considering a limited range of design alternatives. The objective of this study was to e…
New RL method designs 3D molecules with improved symmetry.
problem Lack of 3D information in molecular design.
method Symmetry-aware actor-critic architecture using spherical harmonics.
result Improves generalization and molecule quality.
New approach infers object type from physical data and functional requirements.
problem Classical design theory treats object type as a given, but this paper argues it should be inferred.
method C-DMBD, a constrained extension of Dynamic Markov Blanket Detection algorithm, models product surface as a Markov blanket.
result Requirement-steered inference is computationally tractable and models different object types with different parameterizations.
Multi-layer optical film has been found to afford important applications in optical communication, optical absorbers, optical filters, etc. Different algorithms of multi-layer optical film design has been developed, as simplex method, colony algorithm, genetic algorithm. These algorithms rapidly promote the design and …
A new model designs molecular latent vectors for drug discovery.
problem Designing effective molecular descriptors from molecular structures.
method Proposes a denoising diffusion probabilistic model (DDPM) for variational autoencoding molecular graphs.
result Demonstrates superior prediction performance and robustness compared to existing approaches.
Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient training data. In this paper, we propose a surprisingly effective self-training a…