Automated synthesis planning from scientific literature using AI.
problem Accelerate materials design and discovery by connecting scientific literature to synthesis insights.
method Word embeddings from language models, named entity recognition, conditional variational autoencoder.
result The model predicts precursors for perovskite materials using historical data.
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
Deep reinforcement learning optimizes retrosynthetic planning for chemical synthesis.
problem Optimizing chemical synthesis plans from molecular targets to simpler starting materials.
method Deep reinforcement learning to estimate synthesis costs and values of molecules.
result Trained neural networks outperform heuristic approaches in synthesizing unfamiliar molecules.
We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumi…
Method detects effects of synthesis parameters on plutonium oxide microstructure.
problem Detecting effects of synthesis parameters on material microstructure.
method Copula theory, high dimensional distribution distances, and permutational statistics.
result Effects of strike order and oxalic acid feed on plutonium oxide microstructure detected.
Generative models synthesize microstructures respecting physical invariances.
problem Synthesizing microstructures given limited images and physical constraints.
method Three generative models: WGAN, physics-informed GAN, and hybrid model.
result Synthesized microstructures respect physical invariances and latent variable constraints.
Deep learning model predicts material microstructures from processing methods.
problem Linking processing conditions to material properties for material design.
method Conditional image synthesis using Wasserstein GAN with gradient penalty.
result Deep learning model synthesizes high-quality microstructures for given cooling methods.
Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature space be identified to allow reconstruction of new designs, and (2) the reconstructi…
Robot science discovers new materials faster.
problem Discovering advanced materials in complex synthesis landscapes.
method Closed-loop, active learning-driven autonomous system.
result Discovery of a novel epitaxial nanocomposite phase-change memory material.
Study examines synthetic images with reflecting materials for training object detectors.
problem Training object detectors on synthetic images containing reflecting materials.
method Investigated rendering approach, domain randomization, and training data amount.
result Synthetic images with reflecting materials improve object detector performance.
Language models predict inorganic synthesis conditions and temperatures.
problem Limited data and heuristic approaches constrain inorganic synthesis planning.
method Language models without fine-tuning predict precursor conditions and temperatures.
result Language models achieve high accuracy in predicting synthesis conditions and temperatures.
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.
Hopfield networks improve reaction template prediction for few/zero-shot scenarios.
problem Predicting reaction templates for new molecules in CASP.
method Adapted Hopfield networks to associate reaction templates, molecules, and structural information.
result Significantly improved performance for templates with few or zero training examples.
New ML framework for reliable and explainable material predictions.
problem Challenges in applying ML to materials science, especially with imbalanced data.
method Proposes a general-purpose explainable and reliable machine-learning framework using ensembles of simpler models.
result Demonstrates improved reliability and explainability in material property predictions.
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.
Paper tackles goal-directed generation of discrete structures using conditional generative models.
problem Challenges in generating structured discrete data, especially for problems like program synthesis and materials design.
method Investigates conditional generative models to directly model the distribution of discrete structures given properties of interest. Introduces a novel approach to optimize a reinforcement learning objective.
result Improvements over maximum likelihood estimation and other baselines in generating molecules and identifying short python expressions.
GPR enhances materials discovery by automating parameter space exploration.
problem Automating exploration of large, high-dimensional parameter spaces in materials science.
method Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels.
result Importance and benefits of tuning GPR for materials science experiments.
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
Framework creates fast, interpretable surrogates for stochastic simulators with unbounded randomness.
problem Creating accurate and fast approximations for stochastic simulators with unbounded randomness.
method Probabilistic surrogate networks that retain structure of reference simulators and enable amortized inference.
result Surrogates accurately model stochastic programs with unbounded random variables and significantly speed up inference.
Synthetic tabular data synthesis models balance utility and risk.
problem Generating synthetic tabular data for regulated domains.
method Latent flow models with various learning targets, paths, and sampling methods.
result Velocity and posterior matching objectives yield higher utility, while score and noise matching achieve lower risk.
Generative AI improves stock selection by synthesizing features from diverse data sources.
problem Automating feature discovery in stock market data.
method Used large language models with retrieval-augmented generation and structured prompting to synthesize features from various data sources.
result AI-generated features consistently outperform baselines, with Sharpe improvements ranging from 14% to 91%.
Novel flows generate molecules without post-processing.
problem Generating new molecules efficiently and without post-processing issues.
method Continuous normalizing E(3)-equivariant flows based on node ODEs coupled as a graph PDE.
result Generated samples achieve state-of-the-art performance on QM9 and ZINC250K benchmarks.
Unified framework for non-uniform materials evolving over time.
problem Dealing with non-uniform materials evolving over time.
method Constructing a material groupoid and material distribution.
result Unified framework for general non-uniform evolution materials.
A GAN variant synthesizes missing MRI sequences from available ones.
problem Missing MRI sequences due to various constraints.
method Multi-modal Generative Adversarial Network (GAN) that combines multiple available sequences to synthesize missing ones.
result The proposed GAN method outperforms competing approaches in synthesizing missing MRI sequences.
Paper proposes a new method for designing materials using deep learning.
problem Designing high-performance material distributions from given distributions.
method Iterative process of selecting, generating, and merging material distributions using a deep generative model.
result The method improves material performance through iterative refinement.
Tree-based synthesis improves forecast accuracy in GDP and inflation.
problem Improving forecast accuracy in GDP and inflation.
method Developed a nonparametric synthesis function using regression trees.
result Tree-based synthesis leads to improved forecast accuracy.
New material groupoid theory subdivides non-uniform bodies into smoothly uniform parts and isolated points.
problem Lack of differentiability in material bodies leads to non-uniformity.
method Introducing material groupoid and material distribution to study non-uniform bodies rigorously.
result Material bodies can be subdivided into smoothly uniform parts and isolated points.
Speech synthesis from EEG features using RNN.
problem Speech synthesis from EEG data.
method Recurrent Neural Network (RNN) regression model to predict acoustic features from EEG features.
result Feasibility of synthesizing speech directly from EEG features demonstrated.
DECT-MULTRA improves material decomposition in CT images.
problem Noise and artifacts degrade material images in DECT imaging.
method Combines PWLS estimation with MULTRA model for efficient clustering and sparse coding.
result Superior material image quality and decomposition accuracy compared to other methods.
Neural model synthesizes music with flexible timbre controls.
problem Creating audio samples with varied timbres from musical scores.
method Recurrent neural network conditioned on learned instrument embedding followed by WaveNet vocoder.
result Learned embedding space captures diverse timbres and enables interpolation for morphing.
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
SED integrates synthesis, execution, and debugging for neural program synthesis.
problem Challenges in synthesizing complex programs that match specifications.
method SED combines synthesis, execution, and debugging to improve neural program generation.
result SED reduces error rates and outperforms standard decoding methods.
System uses machine learning and automated reasoning to speed up PBE synthesis.
problem Slow synthesis in PBE due to domain-specific knowledge and large training datasets.
method Preprocess SyGuS PBE problems with a neural network to reduce search space, then use automated reasoning for faster solution.
result System outperforms all competing tools in the 2019 SyGuS Competition for the PBE Strings track by 47.65%.
Predicts fracture evolution and material failure in brittle materials.
problem Predicting how fractures propagate and materials fail in brittle materials.
method Recurrent graph convolutional neural networks trained on simulation data.
result Predictions within 3% for fracture damage and 15% for time to failure.
WaveCycleGAN2 improves speech synthesis quality by reducing aliasing.
problem Human ear can still distinguish synthesized speech from natural speech.
method WaveCycleGAN2 uses generators without down/up-sampling modules and combines discriminators from waveform and acoustic parameter domains.
result WaveCycleGAN2 achieves high-quality speech synthesis with comparable mean opinion scores to natural speech.
Improved visual speech synthesis using adapted ASR acoustic models.
problem Lack of synchronized audio, video, and depth data for speaker-independent speech-driven visual speech synthesis.
method Adapted an ASR acoustic model trained on audio-only data to the visual speech synthesis domain.
result Viewers significantly prefer animations generated from the adapted ASR acoustic model.
Generative model improves audio synthesis from TF features.
problem Challenges in generating high-quality audio from TF features.
method Used a GAN to generate invertible TF features from short-time Fourier transforms.
result Generated TF features from GAN outperformed direct waveform generation.
A Lie groupoid, called \textit{material Lie groupoid}, is associated in a natural way to any elastic material. The corresponding Lie algebroid, called \textit{material algebroid}, is used to characterize the uniformity and the homogeneity properties of the material. The relation to previous results in terms of G−stru…
A neural program synthesis method with iterative fix operations.
problem Creating correct programs from input-output examples.
method Combines encoder-decoder synthesis with a differentiable fixer.
result Improves synthesis accuracy by reducing discrepancies between outputs and desired outputs.
Study improves material similarity measures considering distinctiveness.
problem Improving similarity measures for materials science applications.
method Used machine learning techniques with specific descriptors and kernels.
result Minimizing loss of distinctiveness improves prediction accuracy.
New approach generates better synthetic data for neural program synthesis.
problem Current approaches to neural program synthesis generalize poorly to real data.
method Adversarial approach to control synthetic data distributions.
result Proposed method outperforms current approaches.
Framework synthesizes geological images minimizing patch distribution discrepancy.
problem Synthesizing realistic geological images from a single exemplar.
method Uses kernel discrepancies and generative neural networks for efficient synthesis.
result Synthesized images match visual patterns and spatial statistics of the exemplar.
Recognizing an object's material can inform a robot on the object's fragility or appropriate use. To estimate an object's material during manipulation, many prior works have explored the use of haptic sensing. In this paper, we explore a technique for robots to estimate the materials of objects using spectroscopy. We d…
Calibrating materials to engineering targets improves wind turbine design.
problem Separate material and mechanical design processes lead to uncertainty.
method Repurpose calibration techniques to integrate material and mechanical design.
result Materials can be designed with specific engineering targets in mind.
We prove that spherical spectral analysis and synthesis hold in Damek-Ricci spaces and derive two-radius theorems.
Generative model creates realistic scenes from pixel-wise labels.
problem Creating photo-realistic scenes from pixel-wise labels.
method Semantic bottleneck GAN model combining conditional and unconditional generation networks.
result Model outperforms state-of-the-art models in unsupervised image synthesis.
Enhanced Tacotron for Japanese speech synthesis improves naturalness.
problem Challenges in end-to-end Japanese speech synthesis due to pitch accents.
method Extended Tacotron with self-attention to capture pitch accent dependencies.
result Proposed systems show improvements but still lag behind traditional pipeline methods.
Inverse Drum Machine separates drum mixes using transcription and synthesis.
problem Separating individual drum tracks from mixed recordings.
method Analysis-by-synthesis framework combining deep learning and automatic transcription.
result Separation quality comparable to supervised methods requiring isolated stems.