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04/12/2023
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Transition state (TS) search is key in chemistry for elucidating reactio...
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04/07/2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks
Geometric deep learning enables the encoding of physical symmetries in m...
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02/03/2023
Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction
Modern machine learning techniques have been extensively applied to mate...
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12/05/2022
Audio-Driven Co-Speech Gesture Video Generation
Co-speech gesture is crucial for human-machine interaction and digital e...
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10/24/2022
Structure-based Drug Design with Equivariant Diffusion Models
Structure-based drug design (SBDD) aims to design small-molecule ligands...
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10/01/2022
Multi-objective Deep Data Generation with Correlated Property Control
Developing deep generative models has been an emerging field due to the ...
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09/29/2022
Improving Molecular Pretraining with Complementary Featurizations
Molecular pretraining, which learns molecular representations over massi...
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07/19/2022
Controllable Data Generation by Deep Learning: A Review
Designing and generating new data under targeted properties has been att...
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06/17/2022
A Flexible Diffusion Model
Diffusion (score-based) generative models have been widely used for mode...
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05/04/2022
Pik-Fix: Restoring and Colorizing Old Photos
Restoring and inpainting the visual memories that are present, but often...
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03/28/2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Molecule design is a fundamental problem in molecular science and has cr...
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03/13/2022
A Survey on Deep Graph Generation: Methods and Applications
Graphs are ubiquitous in encoding relational information of real-world o...
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03/10/2022
Recovering medical images from CT film photos
While medical images such as computed tomography (CT) are stored in DICO...
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02/28/2022
Disentangled Spatiotemporal Graph Generative Models
Spatiotemporal graph represents a crucial data structure where the nodes...
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02/28/2022
Interpretable Molecular Graph Generation via Monotonic Constraints
Designing molecules with specific properties is a long-lasting research ...
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02/05/2022
ROMNet: Renovate the Old Memories
Renovating the memories in old photos is an intriguing research topic in...
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12/15/2021
Graph-based Ensemble Machine Learning for Student Performance Prediction
Student performance prediction is a critical research problem to underst...
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10/26/2021
Equivariant vector field network for many-body system modeling
Modeling many-body systems has been a long-standing challenge in science...
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09/28/2021
Physics-Augmented Learning: A New Paradigm Beyond Physics-Informed Learning
Integrating physical inductive biases into machine learning can improve ...
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06/24/2021
Where is the disease? Semi-supervised pseudo-normality synthesis from an abnormal image
Pseudo-normality synthesis, which computationally generates a pseudo-nor...
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12/17/2020
CT Film Recovery via Disentangling Geometric Deformation and Illumination Variation: Simulated Datasets and Deep Models
While medical images such as computed tomography (CT) are stored in DICO...
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12/16/2020